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

• ChemBase编号: 549792
• 分子式: C23H33NO3
• 平均质量: 371.51302
• 单一同位素质量: 371.24604392
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C23H33NO3/c1-2-27-22(26)23(14-8-11-19-9-4-3-5-10-19)15-17-24(18-16-23)21(25)20-12-6-7-13-20/h3-5,9-10,20H,2,6-8,11-18H2,1H3
• InChIKey: URMPCJZFVADDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclopentanecarbonyl-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-cyclopentanecarbonyl-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(cyclopentylcarbonyl)-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): 4.6853337
• LogD (pH = 7.4): 4.685334
• Log P: 4.685334
• 摩尔折射率: 107.1591 cm^3
• 极化性: 42.073975 Å^3
• 极化表面积: 46.61 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: 3.84
• LOG S: -4.75
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6