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Chemical ID: 7521154
Chemical ID:
7521154
Name [?]:
1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxy-propoxy]phenyl]ethanone
SMILES [?]:
CC(=O)c1ccccc1OCC(CN2CCN(CC2)Cc3ccccc3)O
InChi [?]:
InChI=1/C22H28N2O3/c1-18(25)21-9-5-6-10-22(21)27-17-20(26)16-24-13-11-23(12-14-24)15-19-7-3-2-4-8-19/h2-10,20,26H,11-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,6,7,22,26,5,8,16,18,15,19,20,13,11,2,21,12,4,9,17,14,3,27,10/E:(3,4)(7,8)(11,12)(13,14)/rA:27cCCOCCCCCCOCCCNCCNCCCCCCCCCO/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d24;d21s25;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2O3 |
All Atoms: | 55 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 7.76435 |
Area: | 611.013 |
Solvation: | -7.51097 |
Coulombic: | -40.4186 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 8 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.31 |
LogP (Chemaxon): | None |
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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