(2E)-3-(2,5-difluorophenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}prop-2-enamide

• ChemBase编号: 520208
• 分子式: C23H33F2N3O
• 平均质量: 405.5244264
• 单一同位素质量: 405.25916913
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)/C=C/c2c(ccc(c2)F)F)CC)CC1
• Canonical SMILES: CCN(C(=O)/C=C/c1cc(F)ccc1F)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C23H33F2N3O/c1-3-27(23(29)7-4-19-16-20(24)5-6-22(19)25)17-18-8-14-28(15-9-18)21-10-12-26(2)13-11-21/h4-7,16,18,21H,3,8-15,17H2,1-2H3/b7-4+
• InChIKey: MCLVXYYYZPJHHB-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2,5-difluorophenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(2,5-difluorophenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}prop-2-enamide
• 别名: (2E)-3-(2,5-difluorophenyl)-N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1518464
• LogD (pH = 7.4): 0.17459439
• Log P: 2.9329207
• 摩尔折射率: 115.5771 cm^3
• 极化性: 43.5822 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.27
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5