Chemical ID: 4511588

c1ccc2c(c1)CCN(C2)C(=O)C3CCCN(C3)C(=O)c4cccc(c4)Cl
Chemical ID:
4511588
Name [?]:
[1-(3-chlorobenzoyl)-3-piperidyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILES [?]:
c1ccc2c(c1)CCN(C2)C(=O)C3CCCN(C3)C(=O)c4cccc(c4)Cl
InChi [?]:
InChI=1/C22H23ClN2O2/c23-20-9-3-7-17(13-20)21(26)24-11-4-8-19(15-24)22(27)25-12-10-16-5-1-2-6-18(16)14-25/h1-3,5-7,9,13,19H,4,8,10-12,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,23,15,6,3,22,14,24,7,16,8,26,10,18,5,21,4,13,25,19,11,27,17,9,20,12/rA:27cCCCCCCCCNCCOCCCCNCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;s11;s13;s14;s15;s16;s13s17;s17;d19;s19;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23ClN2O2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:11.6946
Area:587.142
Solvation:-2.98394
Coulombic:-35.675
Bond Count [?]
All:30
Single:22
Double:8
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:382.883
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.6
LogP (Chemaxon):3.29

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