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

• ChemBase编号: 712467
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)OCC)(CN(Cc2ccncc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccncc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O3/c1-3-27-21(25)22(15-19-6-4-7-20(14-19)26-2)10-5-13-24(17-22)16-18-8-11-23-12-9-18/h4,6-9,11-12,14H,3,5,10,13,15-17H2,1-2H3
• InChIKey: HBZPFSZYZUTRHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4312067
• LogD (pH = 7.4): 2.1594791
• Log P: 3.405406
• 摩尔折射率: 105.8496 cm^3
• 极化性: 41.51595 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.42
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5