1-cyclohexyl-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 407355
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CCN(CC1)C1CCCCC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C18H30N4O/c1-14-12-17(21(2)20-14)13-19-18(23)15-8-10-22(11-9-15)16-6-4-3-5-7-16/h12,15-16H,3-11,13H2,1-2H3,(H,19,23)
• InChIKey: NASFVXLSHNMSNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.635607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7863935
• LogD (pH = 7.4): -0.9592127
• Log P: 1.6829885
• 摩尔折射率: 104.0881 cm^3
• 极化性: 35.872257 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4