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

• ChemBase编号: 710650
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(Oc2cc(CN3C(C(=O)OCC)CCCC3)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C26H36N4O4/c1-4-33-26(32)23-10-5-6-13-30(23)18-20-8-7-9-22(17-20)34-21-11-14-29(15-12-21)25(31)24-16-19(2)27-28(24)3/h7-9,16-17,21,23H,4-6,10-15,18H2,1-3H3
• InChIKey: WBGOMJIQIXRYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2388153
• LogD (pH = 7.4): 2.3207004
• Log P: 2.3870852
• 摩尔折射率: 142.3187 cm^3
• 极化性: 50.39541 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.89
• LOG S: -5.16
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6