ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 636799
• 分子式: C20H29NO2
• 平均质量: 315.44976
• 单一同位素质量: 315.21982917
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCc1ccccc1)C1CCC1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C1CCC1
• InChI: InChI=1S/C20H29NO2/c1-2-23-19(22)20(12-11-17-7-4-3-5-8-17)13-15-21(16-14-20)18-9-6-10-18/h3-5,7-8,18H,2,6,9-16H2,1H3
• InChIKey: CRCDEYISWJFNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-cyclobutyl-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1251439
• LogD (pH = 7.4): 2.774578
• Log P: 4.255071
• 摩尔折射率: 93.4979 cm^3
• 极化性: 36.955753 Å^3
• 极化表面积: 29.54 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: 3.89
• LOG S: -4.1
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5