(3R,4R)-N-(3-ethylphenyl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

• ChemBase ID: 741107
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)Nc1cc(ccc1)CC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C18H28N2O3/c1-4-15-6-5-7-16(12-15)19-17(21)20-10-8-18(22,9-11-23-3)14(2)13-20/h5-7,12,14,22H,4,8-11,13H2,1-3H3,(H,19,21)/t14-,18-/m1/s1
• InChIKey: KDNZDKXBLYPSEL-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-(3-ethylphenyl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-N-(3-ethylphenyl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• Synonyms: (3R*,4R*)-N-(3-ethylphenyl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0168889
• LogD (pH = 7.4): 2.0168884
• Log P: 2.0168889
• Molar Refractivity: 92.9725 cm^3
• Polarizability: 35.265602 Å^3
• Polar Surface Area: 61.8 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: 1.95
• LOG S: -3.2
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5