N-[1-(methoxymethyl)cyclopentyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 703865
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(C(=O)NC2(COC)CCCC2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C18H26N4O3/c1-25-13-18(7-3-4-8-18)21-16(23)14-15(20-10-9-19-14)17(24)22-11-5-2-6-12-22/h9-10H,2-8,11-13H2,1H3,(H,21,23)
• InChIKey: PEIASZFREJDBNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.705065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76377136
• LogD (pH = 7.4): 0.7637525
• Log P: 0.7637716
• 摩尔折射率: 93.3354 cm^3
• 极化性: 35.605442 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.16
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5