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

• ChemBase编号: 849821
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(cn(nc1)C)C(NC(=O)C1CCN(CC1)C1CCCCC1)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H32N4O/c1-3-18(16-13-20-22(2)14-16)21-19(24)15-9-11-23(12-10-15)17-7-5-4-6-8-17/h13-15,17-18H,3-12H2,1-2H3,(H,21,24)
• InChIKey: LFSCZIRGKGHUBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.60576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.897896
• LogD (pH = 7.4): -0.07147678
• Log P: 2.5707147
• 摩尔折射率: 108.5619 cm^3
• 极化性: 37.79334 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5