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

• ChemBase编号: 324311
• 分子式: C23H31F3N2O
• 平均质量: 408.5002496
• 单一同位素质量: 408.23884828
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)C3CC=CCC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)C1CCC=CC1
• InChI: InChI=1S/C23H31F3N2O/c1-27(22(29)20-7-3-2-4-8-20)17-19-11-14-28(15-12-19)13-10-18-6-5-9-21(16-18)23(24,25)26/h2-3,5-6,9,16,19-20H,4,7-8,10-15,17H2,1H3
• InChIKey: LOSYVBHQZUIQFS-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]cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3732191
• LogD (pH = 7.4): 2.990243
• Log P: 4.5470343
• 摩尔折射率: 112.1885 cm^3
• 极化性: 41.697895 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.17
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6