N-cyclopropyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 410999
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(C(=O)N(C1CC1)Cc1cnccc1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(C1CC1)Cc1cccnc1)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)7-10-23-11-9-22-20(26)18(23)12-19(25)24(17-5-6-17)14-16-4-3-8-21-13-16/h3-4,8,13,15,17-18H,5-7,9-12,14H2,1-2H3,(H,22,26)
• InChIKey: VZMJNUIWIOJAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.124085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7984068
• LogD (pH = 7.4): 0.80938554
• Log P: 1.0640064
• 摩尔折射率: 101.0566 cm^3
• 极化性: 39.53669 Å^3
• 极化表面积: 65.54 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: 0.2
• LOG S: -2.0
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8