1-(carbamoylmethyl)-N-[(1R,2S)-2-phenylcyclohexyl]piperidine-4-carboxamide

• ChemBase ID: 622287
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(N[C@H]1[C@H](c2ccccc2)CCCC1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C20H29N3O2/c21-19(24)14-23-12-10-16(11-13-23)20(25)22-18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H2,21,24)(H,22,25)/t17-,18+/m0/s1
• InChIKey: WHRZVBDPFJQSDF-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[(1R,2S)-2-phenylcyclohexyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[(1R,2S)-2-phenylcyclohexyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[(1R*,2S*)-2-phenylcyclohexyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.555697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1868046
• LogD (pH = 7.4): 1.3776171
• Log P: 1.6491016
• Molar Refractivity: 98.5765 cm^3
• Polarizability: 38.59425 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.67
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5