ethyl 4-(cyclopropylmethyl)-1-[4-(piperidin-1-yl)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 824077
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2CC2)CC1)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(cc1)N1CCCCC1)CC1CC1
• InChI: InChI=1S/C24H34N2O3/c1-2-29-23(28)24(18-19-6-7-19)12-16-26(17-13-24)22(27)20-8-10-21(11-9-20)25-14-4-3-5-15-25/h8-11,19H,2-7,12-18H2,1H3
• InChIKey: AVZBCCHGKYJRNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[4-(piperidin-1-yl)benzoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[4-(piperidin-1-yl)benzoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[4-(1-piperidinyl)benzoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0590634
• LogD (pH = 7.4): 4.0737157
• Log P: 4.073906
• 摩尔折射率: 115.8494 cm^3
• 极化性: 44.18344 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.93
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5