N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)but-3-enamide

• ChemBase编号: 371687
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)CC=C
• Canonical SMILES: COCCN(C(=O)CC=C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C21H32N2O3/c1-4-7-21(24)23(14-15-25-2)16-18-10-12-22(13-11-18)17-19-8-5-6-9-20(19)26-3/h4-6,8-9,18H,1,7,10-17H2,2-3H3
• InChIKey: QEOJTBRMERRVRP-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)but-3-enamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)but-3-enamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-butenamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5282909
• LogD (pH = 7.4): 1.2364602
• Log P: 2.2654135
• 摩尔折射率: 105.9197 cm^3
• 极化性: 41.082703 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: 2.78
• LOG S: -1.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8