2-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 429834
• 分子式: C23H28F3N3O2
• 平均质量: 435.4825296
• 单一同位素质量: 435.21336181
• SMILES: C(c1cc(CC2(CCN(c3cc(C(=O)NC(C)C)ccn3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(c1)C(=O)NC(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H28F3N3O2/c1-16(2)28-21(31)18-6-9-27-20(13-18)29-10-7-22(15-30,8-11-29)14-17-4-3-5-19(12-17)23(24,25)26/h3-6,9,12-13,16,30H,7-8,10-11,14-15H2,1-2H3,(H,28,31)
• InChIKey: XSMOLEHDAXTLSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N-isopropylpyridine-4-carboxamide
• 别名: 2-{4-(hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]piperidin-1-yl}-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.33722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.857886
• LogD (pH = 7.4): 3.917832
• Log P: 3.9186563
• 摩尔折射率: 115.3958 cm^3
• 极化性: 42.26157 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.54
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7