2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 316316
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1C(=O)CCC1)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H34N4O3/c25-18(21-9-5-12-23-11-4-8-19(23)26)14-17-20(27)22-10-13-24(17)15-16-6-2-1-3-7-16/h16-17H,1-15H2,(H,21,25)(H,22,27)
• InChIKey: SJMMGDLALKCUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.323864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3150644
• LogD (pH = 7.4): -0.59906983
• Log P: -0.0961681
• 摩尔折射率: 103.8668 cm^3
• 极化性: 40.554977 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.09
• LOG S: -0.8
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8