N-[1-(3-methoxyphenyl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 432238
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(C(=O)NC(c2cc(OC)ccc2)C)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: COc1cccc(c1)C(NC(=O)c1nccnc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H24N4O3/c1-14(15-7-6-8-16(13-15)27-2)23-19(25)17-18(22-10-9-21-17)20(26)24-11-4-3-5-12-24/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,23,25)
• InChIKey: QRCMFMOXKZYHMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.57314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5156531
• LogD (pH = 7.4): 1.5156276
• Log P: 1.5156534
• 摩尔折射率: 101.4837 cm^3
• 极化性: 38.51337 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: 1.36
• LOG S: -3.05
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5