(3R,4R)-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

• ChemBase编号: 532244
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: N1(C(=O)NCCc2c(F)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C18H27FN2O3/c1-14-13-21(11-8-18(14,23)9-12-24-2)17(22)20-10-7-15-5-3-4-6-16(15)19/h3-6,14,23H,7-13H2,1-2H3,(H,20,22)/t14-,18-/m1/s1
• InChIKey: UVAHGWLRUFIQLD-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• 别名: (3R*,4R*)-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.24191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1971664
• LogD (pH = 7.4): 1.1971667
• Log P: 1.1971667
• 摩尔折射率: 91.3559 cm^3
• 极化性: 35.046284 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.45
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6