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Chemical ID: 4511588
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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