N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)pent-4-enamide

• ChemBase编号: 627128
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)CCC=C
• Canonical SMILES: COCCN(C(=O)CCC=C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H34N2O3/c1-4-5-10-22(25)24(15-16-26-2)17-19-11-13-23(14-12-19)18-20-8-6-7-9-21(20)27-3/h4,6-9,19H,1,5,10-18H2,2-3H3
• InChIKey: DVROJCOWLQJWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)pent-4-enamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)pent-4-enamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08372251
• LogD (pH = 7.4): 1.6810288
• Log P: 2.7099822
• 摩尔折射率: 110.5207 cm^3
• 极化性: 42.925793 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9