N-(1-cycloheptylpiperidin-3-yl)pyrazine-2-carboxamide

• ChemBase编号: 710542
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C(=O)(c1nccnc1)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(c1cnccn1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C17H26N4O/c22-17(16-12-18-9-10-19-16)20-14-6-5-11-21(13-14)15-7-3-1-2-4-8-15/h9-10,12,14-15H,1-8,11,13H2,(H,20,22)
• InChIKey: ILGMJSREOQAWPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)pyrazine-2-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)pyrazine-2-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.617734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5329937
• LogD (pH = 7.4): -0.0025361942
• Log P: 1.726116
• 摩尔折射率: 86.1928 cm^3
• 极化性: 33.543606 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.96
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3