ethyl 1-[(6-methylpyridin-2-yl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 574492
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(C(=O)OCC)(CN(Cc2nc(ccc2)C)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-3-27-22(26)23(15-13-20-10-5-4-6-11-20)14-8-16-25(18-23)17-21-12-7-9-19(2)24-21/h4-7,9-12H,3,8,13-18H2,1-2H3
• InChIKey: MFPMJHDCMWBSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-methylpyridin-2-yl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(6-methylpyridin-2-yl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(6-methyl-2-pyridinyl)methyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8415225
• LogD (pH = 7.4): 3.5927389
• Log P: 4.220488
• 摩尔折射率: 108.0567 cm^3
• 极化性: 42.622116 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.42
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6