2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 369192
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cnccc1)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCc1cccnc1
• InChI: InChI=1S/C20H30N4O2/c25-19(22-10-8-16-7-4-9-21-14-16)13-18-20(26)23-11-12-24(18)15-17-5-2-1-3-6-17/h4,7,9,14,17-18H,1-3,5-6,8,10-13,15H2,(H,22,25)(H,23,26)
• InChIKey: ROQSMCAFRJKLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.153879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1429939
• LogD (pH = 7.4): 0.6625726
• Log P: 1.1667923
• 摩尔折射率: 101.0265 cm^3
• 极化性: 39.53861 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -1.99
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7