ethyl 4-(2-{[4-(1H-pyrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 417610
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H31N5O3/c1-2-31-23(30)26-16-11-19(12-17-26)27-14-4-3-6-21(27)22(29)25-18-7-9-20(10-8-18)28-15-5-13-24-28/h5,7-10,13,15,19,21H,2-4,6,11-12,14,16-17H2,1H3,(H,25,29)
• InChIKey: GMZYXABNOGFIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{[4-(1H-pyrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{[4-(pyrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 2-({[4-(1H-pyrazol-1-yl)phenyl]amino}carbonyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 14.371283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3355311
• LogD (pH = 7.4): 2.029645
• Log P: 2.480395
• 摩尔折射率: 120.6935 cm^3
• 极化性: 46.35431 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: 3.58
• LOG S: -5.6
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4