N-[3-(cyclopentyloxy)propyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 519483
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(C(=O)NCCCOC2CCCC2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)NCCCOC1CCCC1
• InChI: InChI=1S/C19H28N4O3/c24-18(22-9-6-14-26-15-7-2-3-8-15)16-17(21-11-10-20-16)19(25)23-12-4-1-5-13-23/h10-11,15H,1-9,12-14H2,(H,22,24)
• InChIKey: NCMZNNKIZWEUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.4876585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89996225
• LogD (pH = 7.4): 0.8999312
• Log P: 0.8999626
• 摩尔折射率: 98.3112 cm^3
• 极化性: 37.43837 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.45
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7