ethyl 4-[(3-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 476193
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O3/c1-4-28-22(26)23(16-19-8-6-10-21(15-19)27-3)11-13-25(14-12-23)17-20-9-5-7-18(2)24-20/h5-10,15H,4,11-14,16-17H2,1-3H3
• InChIKey: QFPZJGWUGRKWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7934408
• LogD (pH = 7.4): 3.2626786
• Log P: 3.4623406
• 摩尔折射率: 110.0729 cm^3
• 极化性: 43.282978 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: 3.56
• LOG S: -3.33
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5