(2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase编号: 739692
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)/C=C/c2ccc(cc2)OC)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)/C=C/c1ccc(cc1)OC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H36N2O3/c1-32-17-16-30(28(31)14-11-22-9-12-27(33-2)13-10-22)21-23-6-5-15-29(20-23)26-18-24-7-3-4-8-25(24)19-26/h3-4,7-14,23,26H,5-6,15-21H2,1-2H3/b14-11+
• InChIKey: DZFVGIDORZIJOM-SDNWHVSQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
• 别名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82595205
• LogD (pH = 7.4): 2.1032782
• Log P: 4.2136025
• 摩尔折射率: 134.6999 cm^3
• 极化性: 51.720787 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.94
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7