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Chemical ID: 6419624
Chemical ID:
6419624
Name [?]:
1-[(4-chlorophenyl)-phenyl-methyl]-4-[(4-tert-butylphenyl)methyl]piperazine
SMILES [?]:
CC(C)(C)c1ccc(cc1)CN2CCN(CC2)C(c3ccccc3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,22,21,23,20,24,7,9,26,30,6,10,27,29,13,17,14,16,11,8,19,25,5,28,18,2,31,12,15/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:31cCCCCCCCCCCCNCCNCCCCCCCCCCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;s12s16;s15;s18;s19;d20;s21;d22;d19s23;s18;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33ClN2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.0661 |
Area: | 684.091 |
Solvation: | -2.03614 |
Coulombic: | -16.3144 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 433.028 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.14 |
LogP (Chemaxon): | 7.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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