(2E)-N-methyl-3-(pyridin-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]prop-2-enamide

• ChemBase编号: 328722
• 分子式: C24H28F3N3O
• 平均质量: 431.4938296
• 单一同位素质量: 431.21844719
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)/C=C/c3cnccc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)/C=C/c1cccnc1
• InChI: InChI=1S/C24H28F3N3O/c1-29(23(31)8-7-20-5-3-12-28-17-20)18-21-10-14-30(15-11-21)13-9-19-4-2-6-22(16-19)24(25,26)27/h2-8,12,16-17,21H,9-11,13-15,18H2,1H3/b8-7+
• InChIKey: GYYAELPKULAGNJ-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-methyl-3-(pyridin-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]prop-2-enamide
• IUPAC传统名: (2E)-N-methyl-3-(pyridin-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]prop-2-enamide
• 别名: (2E)-N-methyl-3-(3-pyridinyl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68730456
• LogD (pH = 7.4): 2.379353
• Log P: 3.937213
• 摩尔折射率: 118.129 cm^3
• 极化性: 43.823925 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.26
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7