ethyl 4-(3-phenylpropyl)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 474935
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(C(=O)OCC)(CCN(Cc2ncccc2)CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H30N2O2/c1-2-27-22(26)23(13-8-11-20-9-4-3-5-10-20)14-17-25(18-15-23)19-21-12-6-7-16-24-21/h3-7,9-10,12,16H,2,8,11,13-15,17-19H2,1H3
• InChIKey: NBXDZNGKUKGCQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-phenylpropyl)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(3-phenylpropyl)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-1-(2-pyridinylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8012981
• LogD (pH = 7.4): 4.2110205
• Log P: 4.377779
• 摩尔折射率: 108.2202 cm^3
• 极化性: 42.622963 Å^3
• 极化表面积: 42.43 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: 4.05
• LOG S: -4.17
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7