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

• ChemBase编号: 372623
• 分子式: C22H26F3N3O
• 平均质量: 405.4565496
• 单一同位素质量: 405.20279713
• SMILES: C(c1cc(CCN2CC(CN(C(=O)c3ncccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccccn1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O/c1-27(21(29)20-9-2-3-11-26-20)15-18-7-5-12-28(16-18)13-10-17-6-4-8-19(14-17)22(23,24)25/h2-4,6,8-9,11,14,18H,5,7,10,12-13,15-16H2,1H3
• InChIKey: NTOWDZWOFNYFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyridine-2-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-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): 0.67698956
• LogD (pH = 7.4): 2.286906
• Log P: 3.8593626
• 摩尔折射率: 107.9125 cm^3
• 极化性: 40.137188 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: 2.99
• LOG S: -4.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6