ethyl 1-{1-[4-(cyclopentylcarbamoyl)phenyl]piperidin-4-yl}piperidine-2-carboxylate

• ChemBase编号: 438727
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(C(C(=O)OCC)CCCC1)C1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H37N3O3/c1-2-31-25(30)23-9-5-6-16-28(23)22-14-17-27(18-15-22)21-12-10-19(11-13-21)24(29)26-20-7-3-4-8-20/h10-13,20,22-23H,2-9,14-18H2,1H3,(H,26,29)
• InChIKey: SCHRHEKRZNRAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[4-(cyclopentylcarbamoyl)phenyl]piperidin-4-yl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{1-[4-(cyclopentylcarbamoyl)phenyl]piperidin-4-yl}piperidine-2-carboxylate
• 别名: ethyl 1'-{4-[(cyclopentylamino)carbonyl]phenyl}-1,4'-bipiperidine-2-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.793375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4819695
• LogD (pH = 7.4): 3.1605458
• Log P: 3.5801218
• 摩尔折射率: 123.8156 cm^3
• 极化性: 47.552044 Å^3
• 极化表面积: 61.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.07
• 极化表面积: 61.88 Å^2