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

• ChemBase编号: 324662
• 分子式: C28H30F3N3O
• 平均质量: 481.5525096
• 单一同位素质量: 481.23409726
• SMILES: C(=O)(N(C(C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)Cc1ccc(cc1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C28H30F3N3O/c1-33(27(35)25-9-5-6-16-32-25)26(19-21-7-3-2-4-8-21)23-14-17-34(18-15-23)20-22-10-12-24(13-11-22)28(29,30)31/h2-13,16,23,26H,14-15,17-20H2,1H3
• InChIKey: ZBVNIIKQXRVPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-phenyl-1-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-[2-phenyl-1-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)ethyl]pyridine-2-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[4-(trifluoromethyl)benzyl]-4-piperidinyl}ethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6334493
• LogD (pH = 7.4): 4.360001
• Log P: 5.602046
• 摩尔折射率: 132.2941 cm^3
• 极化性: 49.74375 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7