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Chemical ID: 4657319
Chemical ID:
4657319
Name [?]:
1-(4-chlorophenoxy)-3-[4-[3-(4-chlorophenoxy)-2-hydroxy-propyl]piperazin-1-yl]-propan-2-ol
SMILES [?]:
c1cc(ccc1OCC(CN2CCN(CC2)CC(COc3ccc(cc3)Cl)O)O)Cl
InChi [?]:
InChI=1/C22H28Cl2N2O4/c23-17-1-5-21(6-2-17)29-15-19(27)13-25-9-11-26(12-10-25)14-20(28)16-30-22-7-3-18(24)4-8-22/h1-8,19-20,27-28H,9-16H2
InChi Info:
AuxInfo=1/0/N:2,4,23,25,1,5,22,26,12,16,13,15,10,17,8,19,3,24,9,18,6,21,30,27,11,14,29,28,7,20/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:30cCCCCCCOCCCNCCNCCCCCOCCCCCCClOOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s18;s19;s20;s21;d22;s23;d24;d21s25;s24;s18;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28Cl2N2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.63039 |
Area: | 725.596 |
Solvation: | -8.50952 |
Coulombic: | -57.8998 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 455.374 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.06 |
LogP (Chemaxon): | 3.48 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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