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

• ChemBase编号: 436051
• 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(Cc2cnccc2)CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H30N2O2/c1-2-27-22(26)23(12-6-10-20-8-4-3-5-9-20)13-16-25(17-14-23)19-21-11-7-15-24-18-21/h3-5,7-9,11,15,18H,2,6,10,12-14,16-17,19H2,1H3
• InChIKey: HNIWCZHIIMADTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9916066
• LogD (pH = 7.4): 3.728901
• Log P: 4.296307
• 摩尔折射率: 108.7424 cm^3
• 极化性: 42.622105 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: -3.8
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7