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Chemical ID: 5973265
Chemical ID:
5973265
Name [?]:
5-[[4-(1-piperidylcarbonyl)phenyl]methyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(cc3)C(=O)N4CCCCC4
InChi [?]:
InChI=1/C21H22N2O3/c24-20-15-26-19-7-3-2-6-18(19)23(20)14-16-8-10-17(11-9-16)21(25)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-15H2
InChi Info:
AuxInfo=1/0/N:24,1,2,23,25,6,3,14,18,15,17,22,26,12,10,13,16,5,4,8,19,21,7,9,20,11/E:(4,5)(8,9)(10,11)(12,13)/rA:26nCCCCCCNCOCOCCCCCCCCONCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.92262 |
Area: | 543.195 |
Solvation: | -3.65724 |
Coulombic: | -43.7964 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.411 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.92 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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