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

• ChemBase编号: 353971
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(C(=O)OCC)(CN(Cc2nc(ccc2)C)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccc(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O3/c1-4-28-22(26)23(15-19-9-6-11-21(14-19)27-3)12-7-13-25(17-23)16-20-10-5-8-18(2)24-20/h5-6,8-11,14H,4,7,12-13,15-17H2,1-3H3
• InChIKey: JUFOAJUPZAZRSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2587006
• LogD (pH = 7.4): 3.0064948
• Log P: 3.618248
• 摩尔折射率: 109.9189 cm^3
• 极化性: 43.28297 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: 4.35
• LOG S: -3.02
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5