(2E)-N-cyclopropyl-3-(4-methoxyphenyl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)prop-2-enamide

• ChemBase编号: 544061
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: N(C(=O)/C=C/c1ccc(cc1)OC)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C27H34N2O3/c1-31-25-13-8-22(9-14-25)10-15-27(30)29(24-11-12-24)21-23-6-5-7-26(20-23)32-19-18-28-16-3-2-4-17-28/h5-10,13-15,20,24H,2-4,11-12,16-19,21H2,1H3/b15-10+
• InChIKey: ADQDVDKYPMTWTF-XNTDXEJSSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-cyclopropyl-3-(4-methoxyphenyl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)prop-2-enamide
• IUPAC传统名: (2E)-N-cyclopropyl-3-(4-methoxyphenyl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)prop-2-enamide
• 别名: (2E)-N-cyclopropyl-3-(4-methoxyphenyl)-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4021868
• LogD (pH = 7.4): 3.059362
• Log P: 4.5202017
• 摩尔折射率: 129.5868 cm^3
• 极化性: 50.015396 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.01
• LOG S: -4.6
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9