N-[2-(3-methoxyphenyl)-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 396018
• 分子式: C29H38N2O3
• 平均质量: 462.62362
• 单一同位素质量: 462.28824309
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)C)C1CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C(N(C(=O)C1CC1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C29H38N2O3/c1-4-18-34-28-11-6-5-9-25(28)21-31-16-14-23(15-17-31)27(30(2)29(32)24-12-13-24)20-22-8-7-10-26(19-22)33-3/h4-11,19,23-24,27H,1,12-18,20-21H2,2-3H3
• InChIKey: UHFGUZNADNFMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-[1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1306682
• LogD (pH = 7.4): 3.8984606
• Log P: 4.8975487
• 摩尔折射率: 137.6671 cm^3
• 极化性: 53.630867 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: 4.5
• LOG S: -3.91
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10