2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 439057
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CCN1CCCC1)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(CCN1CCCC1)C
• InChI: InChI=1S/C22H34N4O3/c1-3-29-20-9-5-4-8-18(20)17-26-13-10-23-22(28)19(26)16-21(27)24(2)14-15-25-11-6-7-12-25/h4-5,8-9,19H,3,6-7,10-17H2,1-2H3,(H,23,28)
• InChIKey: PETRTZARURPWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.122772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8423288
• LogD (pH = 7.4): -0.5143614
• Log P: 0.8287749
• 摩尔折射率: 114.352 cm^3
• 极化性: 44.480366 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 3.1
• LOG S: 0.86
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7