ethyl 1-cyclobutyl-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 629375
• 分子式: C21H31NO2
• 平均质量: 329.47634
• 单一同位素质量: 329.23547924
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C1CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C1CCC1
• InChI: InChI=1S/C21H31NO2/c1-2-24-20(23)21(13-7-10-18-8-4-3-5-9-18)14-16-22(17-15-21)19-11-6-12-19/h3-5,8-9,19H,2,6-7,10-17H2,1H3
• InChIKey: ZKCFXDUTZAQVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclobutyl-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-cyclobutyl-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-cyclobutyl-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5837927
• LogD (pH = 7.4): 3.242332
• Log P: 4.69964
• 摩尔折射率: 98.0989 cm^3
• 极化性: 38.72332 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.27
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6