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

• ChemBase编号: 459392
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: N(C(=O)/C=C/c1cc(c(cc1)OC)OC)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)N(C2CC2)Cc2cccc(c2)OCCN2CCCCC2)ccc1OC
• InChI: InChI=1S/C28H36N2O4/c1-32-26-13-9-22(20-27(26)33-2)10-14-28(31)30(24-11-12-24)21-23-7-6-8-25(19-23)34-18-17-29-15-4-3-5-16-29/h6-10,13-14,19-20,24H,3-5,11-12,15-18,21H2,1-2H3/b14-10+
• InChIKey: IWOJIRZWAJDRSW-GXDHUFHOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2445154
• LogD (pH = 7.4): 2.9016907
• Log P: 4.36253
• 摩尔折射率: 136.05 cm^3
• 极化性: 52.52438 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.49
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9