ethyl 4-(3-{[3-(1H-pyrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 614093
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(C3CCN(C(=O)OCC)CC3)CCC2)ccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H31N5O3/c1-2-31-23(30)26-14-9-20(10-15-26)27-12-4-6-18(17-27)22(29)25-19-7-3-8-21(16-19)28-13-5-11-24-28/h3,5,7-8,11,13,16,18,20H,2,4,6,9-10,12,14-15,17H2,1H3,(H,25,29)
• InChIKey: QDPAUELEFLIGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{[3-(1H-pyrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{[3-(pyrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 3-({[3-(1H-pyrazol-1-yl)phenyl]amino}carbonyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 13.757245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.165879
• LogD (pH = 7.4): 0.2438209
• Log P: 2.1691074
• 摩尔折射率: 120.9495 cm^3
• 极化性: 46.356224 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.9
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4