ethyl 1-(1-{3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]benzoyl}piperidin-4-yl)piperidine-3-carboxylate

• ChemBase编号: 835239
• 分子式: C26H35N5O5
• 平均质量: 497.5866
• 单一同位素质量: 497.26381925
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)N2CCC(N3CC(C(=O)OCC)CCC3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)n1ncc(c1)NC(=O)COC
• InChI: InChI=1S/C26H35N5O5/c1-3-36-26(34)20-7-5-11-30(16-20)22-9-12-29(13-10-22)25(33)19-6-4-8-23(14-19)31-17-21(15-27-31)28-24(32)18-35-2/h4,6,8,14-15,17,20,22H,3,5,7,9-13,16,18H2,1-2H3,(H,28,32)
• InChIKey: VIBPLCMBZNGFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]benzoyl}piperidin-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-{3-[4-(2-methoxyacetamido)pyrazol-1-yl]benzoyl}piperidin-4-yl)piperidine-3-carboxylate
• 别名: ethyl 1'-(3-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}benzoyl)-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.094533
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0255198
• LogD (pH = 7.4): -0.43571103
• Log P: 1.1791718
• 摩尔折射率: 137.8046 cm^3
• 极化性: 52.45611 Å^3
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.37
• LOG S: -5.39
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 6