3-(piperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 391513
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c(C(=O)NCc2ccncc2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)NCc1ccncc1
• InChI: InChI=1S/C17H19N5O2/c23-16(21-12-13-4-6-18-7-5-13)14-15(20-9-8-19-14)17(24)22-10-2-1-3-11-22/h4-9H,1-3,10-12H2,(H,21,23)
• InChIKey: FJIACHUZSOFMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: 3-(piperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
• 别名: 3-(piperidin-1-ylcarbonyl)-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.430474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07060712
• LogD (pH = 7.4): 0.037420344
• Log P: 0.039077222
• 摩尔折射率: 88.4448 cm^3
• 极化性: 33.267906 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.25
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4