2-(4-ethylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide

• ChemBase编号: 816941
• 分子式: C24H40N4O2
• 平均质量: 416.6
• 单一同位素质量: 416.31512654
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H40N4O2/c1-4-26-15-17-27(18-16-26)20-24(29)28(19-22-9-12-25(2)13-10-22)14-11-21-5-7-23(30-3)8-6-21/h5-8,22H,4,9-20H2,1-3H3
• InChIKey: VVHFMMKHOZMSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.690788
• LogD (pH = 7.4): -0.32631573
• Log P: 1.8553598
• 摩尔折射率: 124.5869 cm^3
• 极化性: 48.491707 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -0.08
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7