1-[1-(piperidin-1-yl)cyclohexanecarbonyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase编号: 467721
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(N1CC(c2[nH]ncc2)CCC1)C1(N2CCCCC2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCCC1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C20H32N4O/c25-19(23-13-7-8-17(16-23)18-9-12-21-22-18)20(10-3-1-4-11-20)24-14-5-2-6-15-24/h9,12,17H,1-8,10-11,13-16H2,(H,21,22)
• InChIKey: YJOFCOFNRBXXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(piperidin-1-yl)cyclohexanecarbonyl]-3-(1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[1-(piperidin-1-yl)cyclohexanecarbonyl]-3-(2H-pyrazol-3-yl)piperidine
• 别名: 1-[(1-piperidin-1-ylcyclohexyl)carbonyl]-3-(1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.548899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6215449
• LogD (pH = 7.4): 0.89926845
• Log P: 2.6453235
• 摩尔折射率: 101.213 cm^3
• 极化性: 38.9894 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3