N-ethyl-6-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 526424
• 分子式: C23H28F3N3O2
• 平均质量: 435.4825296
• 单一同位素质量: 435.21336181
• SMILES: C(c1cc(CC2(CCN(c3ncc(C(=O)N(CC)C)cc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H28F3N3O2/c1-3-28(2)21(31)18-7-8-20(27-15-18)29-11-9-22(16-30,10-12-29)14-17-5-4-6-19(13-17)23(24,25)26/h4-8,13,15,30H,3,9-12,14,16H2,1-2H3
• InChIKey: BKJCNPJDLARHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: N-ethyl-6-{4-(hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]piperidin-1-yl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6381123
• LogD (pH = 7.4): 3.7245276
• Log P: 3.7257574
• 摩尔折射率: 115.8737 cm^3
• 极化性: 42.261143 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.81
• LOG S: -4.77
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7