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Chemical ID: 4391389
Chemical ID:
4391389
Name [?]:
1-benzyl-4-[1-[(4-ethoxyphenyl)methyl]-4-piperidyl]-piperazine
SMILES [?]:
CCOc1ccc(cc1)CN2CCC(CC2)N3CCN(CC3)Cc4ccccc4
InChi [?]:
InChI=1/C25H35N3O/c1-2-29-25-10-8-23(9-11-25)21-26-14-12-24(13-15-26)28-18-16-27(17-19-28)20-22-6-4-3-5-7-22/h3-11,24H,2,12-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,27,26,28,25,29,6,8,5,9,13,15,12,16,19,21,18,22,23,10,24,7,14,4,11,20,17,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:29nCCOCCCCCCCNCCCCCNCCNCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s11s15;s14;s17;s18;s19;s20;s17s21;s20;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H35N3O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3358 |
Area: | 649.126 |
Solvation: | -3.89229 |
Coulombic: | -24.1621 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 393.565 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.86 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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