1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide

• ChemBase ID: 588711
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)CCC(C(=O)N[C@@H]2CC[C@H](CC2)O)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H30N2O4/c1-27-19-9-2-15(3-10-19)12-13-23-14-16(4-11-20(23)25)21(26)22-17-5-7-18(24)8-6-17/h2-3,9-10,16-18,24H,4-8,11-14H2,1H3,(H,22,26)/t16?,17-,18-
• InChIKey: CPKNUTPDJLBZPI-ZNUUHSPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.074575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1520355
• LogD (pH = 7.4): 1.152036
• Log P: 1.152036
• Molar Refractivity: 103.0749 cm^3
• Polarizability: 40.218536 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -3.09
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5