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

• ChemBase编号: 594970
• 分子式: C22H33NO2
• 平均质量: 343.50292
• 单一同位素质量: 343.2511293
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C1CCCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H33NO2/c1-2-25-21(24)22(14-8-11-19-9-4-3-5-10-19)15-17-23(18-16-22)20-12-6-7-13-20/h3-5,9-10,20H,2,6-8,11-18H2,1H3
• InChIKey: HFTYZLAWHVLZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclopentyl-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-cyclopentyl-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-cyclopentyl-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): 1.8136289
• LogD (pH = 7.4): 3.2319438
• Log P: 5.1442084
• 摩尔折射率: 102.6999 cm^3
• 极化性: 40.568233 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.64
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6