N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide

• ChemBase编号: 607783
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC)ccc1)CN1CCN(CC1)CC
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)CN1CCN(CC1)CC)C1CC1
• InChI: InChI=1S/C20H31N3O2/c1-3-21-10-12-22(13-11-21)16-20(24)23(18-8-9-18)15-17-6-5-7-19(14-17)25-4-2/h5-7,14,18H,3-4,8-13,15-16H2,1-2H3
• InChIKey: RWOCSGNXQLUDBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47377226
• LogD (pH = 7.4): 1.2772354
• Log P: 1.9016641
• 摩尔折射率: 101.5226 cm^3
• 极化性: 39.58932 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: 1.97
• LOG S: -3.4
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8