1-cyclohexyl-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 780727
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(CCC(C(=O)NCc2ncc(nc2)C)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCc1ncc(nc1)C
• InChI: InChI=1S/C18H28N4O/c1-14-11-20-16(12-19-14)13-21-18(23)15-7-9-22(10-8-15)17-5-3-2-4-6-17/h11-12,15,17H,2-10,13H2,1H3,(H,21,23)
• InChIKey: PHYFUJDRWATMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[(5-methyl-2-pyrazinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.201926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4872947
• LogD (pH = 7.4): -1.6609341
• Log P: 0.9812544
• 摩尔折射率: 90.4712 cm^3
• 极化性: 35.514412 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: 1.36
• LOG S: -2.67
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4