ethyl 1-(cyclopropylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 682237
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C1(C(=O)OCC)(CCN(CC2CC2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H29NO3/c1-2-23-19(22)20(12-15-24-18-6-4-3-5-7-18)10-13-21(14-11-20)16-17-8-9-17/h3-7,17H,2,8-16H2,1H3
• InChIKey: QJEGUNSLMQMXRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27839994
• LogD (pH = 7.4): 1.9015135
• Log P: 3.4446154
• 摩尔折射率: 95.1203 cm^3
• 极化性: 37.621223 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.22
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7