ethyl 1-[(3-{[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate

• ChemBase编号: 438775
• 分子式: C30H36N4O4
• 平均质量: 516.63124
• 单一同位素质量: 516.27365565
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(Oc2cc(CN3C(C(=O)OCC)CCCC3)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C30H36N4O4/c1-2-37-30(36)28-13-6-7-16-34(28)21-22-9-8-12-25(19-22)38-24-14-17-33(18-15-24)29(35)27-20-26(31-32-27)23-10-4-3-5-11-23/h3-5,8-12,19-20,24,28H,2,6-7,13-18,21H2,1H3,(H,31,32)
• InChIKey: BMPNXOBVMFABOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-{[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[(3-{[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• 别名: ethyl 1-[3-({1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)benzyl]-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.377684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0168974
• LogD (pH = 7.4): 4.0942945
• Log P: 4.165115
• 摩尔折射率: 147.2754 cm^3
• 极化性: 57.8093 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.67
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7