(3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide

• ChemBase编号: 696766
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: C(=O)(N1C[C@H]([C@H](CN(C)C)CC1)O)Nc1c(cc(cc1)C)F
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)C(=O)Nc1ccc(cc1F)C)C
• InChI: InChI=1S/C16H24FN3O2/c1-11-4-5-14(13(17)8-11)18-16(22)20-7-6-12(9-19(2)3)15(21)10-20/h4-5,8,12,15,21H,6-7,9-10H2,1-3H3,(H,18,22)/t12-,15+/m0/s1
• InChIKey: JAKIENFNYOAMEZ-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide
• 别名: (3S*,4S*)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.553144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8161602
• LogD (pH = 7.4): -0.2758846
• Log P: 1.4349461
• 摩尔折射率: 86.1805 cm^3
• 极化性: 32.10089 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.03
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3