(3R,4R)-4-cyclopropyl-4-hydroxy-3-methyl-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 385172
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)NCc2ccc(cc2)C)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C18H26N2O2/c1-13-3-5-15(6-4-13)11-19-17(21)20-10-9-18(22,14(2)12-20)16-7-8-16/h3-6,14,16,22H,7-12H2,1-2H3,(H,19,21)/t14-,18+/m1/s1
• InChIKey: KILLPBRWYKYYIU-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclopropyl-4-hydroxy-3-methyl-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-4-cyclopropyl-4-hydroxy-3-methyl-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
• Synonyms: (3R*,4R*)-4-cyclopropyl-4-hydroxy-3-methyl-N-(4-methylbenzyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.248232
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0468178
• LogD (pH = 7.4): 2.046818
• Log P: 2.046818
• Molar Refractivity: 87.4588 cm^3
• Polarizability: 33.851505 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.66
• LOG S: -3.68
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3