N-[1-(piperidin-1-ylmethyl)cyclohexyl]pyrazine-2-carboxamide

• ChemBase编号: 504206
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C(=O)(c1nccnc1)NC1(CN2CCCCC2)CCCCC1
• Canonical SMILES: O=C(c1cnccn1)NC1(CCCCC1)CN1CCCCC1
• InChI: InChI=1S/C17H26N4O/c22-16(15-13-18-9-10-19-15)20-17(7-3-1-4-8-17)14-21-11-5-2-6-12-21/h9-10,13H,1-8,11-12,14H2,(H,20,22)
• InChIKey: ZDRISMCAAWKANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(piperidin-1-ylmethyl)cyclohexyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(piperidin-1-ylmethyl)cyclohexyl]pyrazine-2-carboxamide
• 别名: N-[1-(piperidin-1-ylmethyl)cyclohexyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.732219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5709795
• LogD (pH = 7.4): 0.056117155
• Log P: 1.5901176
• 摩尔折射率: 86.4122 cm^3
• 极化性: 33.543587 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4