ethyl 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 667784
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2ccncc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccncc1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-3-26-21(25)22(15-20-8-5-4-7-18(20)2)11-6-14-24(17-22)16-19-9-12-23-13-10-19/h4-5,7-10,12-13H,3,6,11,14-17H2,1-2H3
• InChIKey: XQPXPDJGWWJBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-(4-pyridinylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0497669
• LogD (pH = 7.4): 2.758598
• Log P: 4.0764985
• 摩尔折射率: 104.4276 cm^3
• 极化性: 40.775322 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -2.88
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5