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Chemical ID: 6659545
Chemical ID:
6659545
Name [?]:
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-phenacyl-2-piperidyl]-1-phenyl-ethanone
SMILES [?]:
COc1ccc(cc1OC)CCN2C(CCCC2CC(=O)c3ccccc3)CC(=O)c4ccccc4
InChi [?]:
InChI=1/C31H35NO4/c1-35-30-17-16-23(20-31(30)36-2)18-19-32-26(21-28(33)24-10-5-3-6-11-24)14-9-15-27(32)22-29(34)25-12-7-4-8-13-25/h3-8,10-13,16-17,20,26-27H,9,14-15,18-19,21-22H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,25,34,24,26,33,35,16,23,27,32,36,17,15,5,4,11,12,7,19,28,6,22,31,18,14,20,29,3,8,13,21,30,2,9/E:(3,4)(5,6,7,8)(10,11,12,13)(14,15)(21,22)(24,25)(26,27)(28,29)(33,34)/rA:36cCOCCCCCCOCCCNCCCCCCCOCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s16;s13s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s14;s28;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H35NO4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0857 |
Area: | 690.154 |
Solvation: | -7.16817 |
Coulombic: | -37.4836 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 485.614 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.39 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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