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Chemical ID: 3957929
Chemical ID:
3957929
Name [?]:
2-(4-benzo[1,3]dioxol-5-yl-4-hydroxy-1-piperidyl)-1-pyrrolidin-1-yl-ethanone
SMILES [?]:
c1cc2c(cc1C3(CCN(CC3)CC(=O)N4CCCC4)O)OCO2
InChi [?]:
InChI=1/C18H24N2O4/c21-17(20-7-1-2-8-20)12-19-9-5-18(22,6-10-19)14-3-4-15-16(11-14)24-13-23-15/h3-4,11,22H,1-2,5-10,12-13H2
InChi Info:
AuxInfo=1/0/N:18,19,1,2,8,12,17,20,9,11,5,13,23,6,3,4,14,7,10,16,15,21,24,22/E:(1,2)(5,6)(7,8)(9,10)/rA:24nCCCCCCCCCNCCCCONCCCCOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s7s11;s10;s13;d14;s14;s16;s17;s18;s16s19;s7;s4;s22;s3s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N2O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.02316 |
Area: | 529.455 |
Solvation: | -5.21322 |
Coulombic: | -53.7113 |
Bond Count [?]
All: | 27 |
Single: | 23 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 332.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.94 |
LogP (Chemaxon): | 0.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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