2-(3-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 646434
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C20H30N4O3/c1-27-18-7-3-2-5-16(18)13-22-9-11-24(12-10-22)20(26)17-6-4-8-23(14-17)15-19(21)25/h2-3,5,7,17H,4,6,8-15H2,1H3,(H2,21,25)
• InChIKey: JMKKJJFUNRKZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(3-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-(3-{[4-(2-methoxybenzyl)-1-piperazinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.183321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8617623
• LogD (pH = 7.4): -0.2649478
• Log P: 0.14455922
• 摩尔折射率: 104.8643 cm^3
• 极化性: 40.800762 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.42
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 6