3-[(dimethylamino)methyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxamide

• ChemBase编号: 751238
• 分子式: C16H21F4N3O2
• 平均质量: 363.3504528
• 单一同位素质量: 363.15698981
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)Nc1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Nc1ccc(c(c1)F)C(F)(F)F)C
• InChI: InChI=1S/C16H21F4N3O2/c1-22(2)9-15(25)6-3-7-23(10-15)14(24)21-11-4-5-12(13(17)8-11)16(18,19)20/h4-5,8,25H,3,6-7,9-10H2,1-2H3,(H,21,24)
• InChIKey: JDJZIFNQIQLBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxamide
• 别名: 3-[(dimethylamino)methyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.795414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1338322
• LogD (pH = 7.4): 0.46316418
• Log P: 2.063189
• 摩尔折射率: 86.9934 cm^3
• 极化性: 31.596718 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.44
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4