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

• ChemBase编号: 649928
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: C(=O)(N(C(C1CCN(C(=O)/C=C/c2ncccc2)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)/C=C/c1ccccn1)Cc1ccccc1)C)C
• InChI: InChI=1S/C26H34N4O2/c1-28(2)20-26(32)29(3)24(19-21-9-5-4-6-10-21)22-14-17-30(18-15-22)25(31)13-12-23-11-7-8-16-27-23/h4-13,16,22,24H,14-15,17-20H2,1-3H3/b13-12+
• InChIKey: LKDRIWSWKRNIFZ-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-(2-phenyl-1-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-(2-phenyl-1-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl)acetamide
• 别名: N~1~,N~2~,N~2~-trimethyl-N~1~-(2-phenyl-1-{1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-4-piperidinyl}ethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4431566
• LogD (pH = 7.4): 2.1172352
• Log P: 2.4711854
• 摩尔折射率: 129.0786 cm^3
• 极化性: 49.70437 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.87
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7