N,6-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 466631
• 分子式: C23H28F3N3O
• 平均质量: 419.4831296
• 单一同位素质量: 419.21844719
• SMILES: C(=O)(c1nc(ccc1)C)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H28F3N3O/c1-17-5-3-8-21(27-17)22(30)28(2)16-19-10-13-29(14-11-19)12-9-18-6-4-7-20(15-18)23(24,25)26/h3-8,15,19H,9-14,16H2,1-2H3
• InChIKey: NQQSGISZQBPQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N,6-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyridine-2-carboxamide
• 别名: N,6-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7752732
• LogD (pH = 7.4): 2.3923838
• Log P: 3.949176
• 摩尔折射率: 112.6028 cm^3
• 极化性: 41.89379 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.49
• LOG S: -5.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6