N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 497680
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(C(=O)NCC(c2ccc(cc2)O)O)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)C(CNC(=O)c1nccnc1C(=O)N1CCCCC1)O
• InChI: InChI=1S/C19H22N4O4/c24-14-6-4-13(5-7-14)15(25)12-22-18(26)16-17(21-9-8-20-16)19(27)23-10-2-1-3-11-23/h4-9,15,24-25H,1-3,10-12H2,(H,22,26)
• InChIKey: KCTLJPHOITWHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.467102
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.32280287
• LogD (pH = 7.4): 0.31916955
• Log P: 0.3228494
• 摩尔折射率: 98.5451 cm^3
• 极化性: 37.260258 Å^3
• 极化表面积: 115.65 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: 6
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.16
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 5