N-[1-(cyclohexylmethyl)piperidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 536866
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C(=O)(c1nccnc1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1cnccn1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C17H26N4O/c22-17(16-11-18-8-9-19-16)20-15-7-4-10-21(13-15)12-14-5-2-1-3-6-14/h8-9,11,14-15H,1-7,10,12-13H2,(H,20,22)
• InChIKey: OJFVXMPZGZFWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]pyrazine-2-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.61773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5642589
• LogD (pH = 7.4): 0.063051425
• Log P: 1.59656
• 摩尔折射率: 86.3226 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.03
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4