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

• ChemBase编号: 655962
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: N1(C(=O)NCc2cc(F)ccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C17H25FN2O3/c1-13-12-20(8-6-17(13,22)7-9-23-2)16(21)19-11-14-4-3-5-15(18)10-14/h3-5,10,13,22H,6-9,11-12H2,1-2H3,(H,19,21)/t13-,17-/m1/s1
• InChIKey: JSNRNCANAVMYMU-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.156182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9085054
• LogD (pH = 7.4): 0.90850544
• Log P: 0.9085055
• 摩尔折射率: 86.6009 cm^3
• 极化性: 33.211906 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.72
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5