ethyl 4-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 859428
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)OCC)CCC(N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C23H34N2O4/c1-4-28-23(27)24-13-10-20(11-14-24)25-12-6-8-19(16-25)22(26)18-7-5-9-21(15-18)29-17(2)3/h5,7,9,15,17,19-20H,4,6,8,10-14,16H2,1-3H3
• InChIKey: GWXQBVBGOBNEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(3-isopropoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-(3-isopropoxybenzoyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 16.347809
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2270303
• LogD (pH = 7.4): 1.9920052
• Log P: 3.0189378
• 摩尔折射率: 113.7582 cm^3
• 极化性: 44.33428 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.76
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4