ethyl 1-[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]piperidine-3-carboxylate

• ChemBase编号: 332682
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(CC(C(=O)OCC)CCC1)C1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C25H37N3O3/c1-2-31-25(30)20-8-5-15-28(18-20)23-13-16-27(17-14-23)22-11-9-21(10-12-22)26-24(29)19-6-3-4-7-19/h9-12,19-20,23H,2-8,13-18H2,1H3,(H,26,29)
• InChIKey: SGVMJEDNIILAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]piperidine-3-carboxylate
• 别名: ethyl 1'-{4-[(cyclopentylcarbonyl)amino]phenyl}-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.575062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4230582
• LogD (pH = 7.4): 1.8643676
• Log P: 3.7464597
• 摩尔折射率: 125.1475 cm^3
• 极化性: 47.757954 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -6.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5