N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 374983
• 分子式: C18H34N4O2
• 平均质量: 338.48816
• 单一同位素质量: 338.26817635
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(CCN1CCCC1)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(CCN1CCCC1)C)C
• InChI: InChI=1S/C18H34N4O2/c1-15(2)6-10-22-11-7-19-18(24)16(22)14-17(23)20(3)12-13-21-8-4-5-9-21/h15-16H,4-14H2,1-3H3,(H,19,24)
• InChIKey: NKVZTRZSLWIMCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.476932
• LogD (pH = 7.4): -1.1474092
• Log P: 0.51608324
• 摩尔折射率: 96.9498 cm^3
• 极化性: 37.895752 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.98
• LOG S: -0.01
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7