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

• ChemBase编号: 428081
• 分子式: C22H26F3N3O
• 平均质量: 405.4565496
• 单一同位素质量: 405.20279713
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)c3ccncc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccncc1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O/c1-27(21(29)19-5-10-26-11-6-19)16-18-8-13-28(14-9-18)12-7-17-3-2-4-20(15-17)22(23,24)25/h2-6,10-11,15,18H,7-9,12-14,16H2,1H3
• InChIKey: BSGYYQAIENSRQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.99
• LOG S: -4.47
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 108.3833 cm^3
• 极化性: 40.13183 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25522745
• LogD (pH = 7.4): 1.8751277
• Log P: 3.4319556