1-cyclohexyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 538676
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1n(cc(c1)CNC(=O)C1CCN(CC1)C1CCCCC1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H32N4O/c1-2-10-23-15-16(14-21-23)13-20-19(24)17-8-11-22(12-9-17)18-6-4-3-5-7-18/h14-15,17-18H,2-13H2,1H3,(H,20,24)
• InChIKey: TZAMTUZCILDMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(1-propylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.718002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9576617
• LogD (pH = 7.4): -0.13124393
• Log P: 2.5109477
• 摩尔折射率: 108.8917 cm^3
• 极化性: 37.793587 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6