N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)propanamide

• ChemBase编号: 463883
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N(C(=O)CCN1CCN(CC1)C)(Cc1c(OCC)cccc1)C1CC1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CCN1CCN(CC1)C)C1CC1
• InChI: InChI=1S/C20H31N3O2/c1-3-25-19-7-5-4-6-17(19)16-23(18-8-9-18)20(24)10-11-22-14-12-21(2)13-15-22/h4-7,18H,3,8-16H2,1-2H3
• InChIKey: ITCJPBCRQXOFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)propanamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-3-(4-methylpiperazin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1278243
• LogD (pH = 7.4): 0.6168748
• Log P: 1.7818689
• 摩尔折射率: 101.4734 cm^3
• 极化性: 39.58954 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.0
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8