3-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidine-3-carbonyl]pyridine

• ChemBase编号: 540076
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CC(C(=O)c3cnccc3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H26N4O2/c26-20(16-8-4-10-22-12-16)17-9-5-11-25(14-17)21(27)18-13-23-24-19(18)15-6-2-1-3-7-15/h4,8,10,12-13,15,17H,1-3,5-7,9,11,14H2,(H,23,24)
• InChIKey: ORMUNGVKJDJRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidine-3-carbonyl]pyridine
• IUPAC传统名: 3-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidine-3-carbonyl]pyridine
• 别名: {1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 11.198052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.578237
• LogD (pH = 7.4): 2.5857136
• Log P: 2.5858793
• 摩尔折射率: 104.299 cm^3
• 极化性: 39.29314 Å^3
• 极化表面积: 78.95 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: 2.21
• LOG S: -3.76
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4