ethyl 3-(2-methoxyethyl)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 667742
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: C1(C(=O)OCC)(CN(Cc2cnc(nc2)c2ccc(cc2)OC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cnc(nc1)c1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C23H31N3O4/c1-4-30-22(27)23(11-13-28-2)10-5-12-26(17-23)16-18-14-24-21(25-15-18)19-6-8-20(29-3)9-7-19/h6-9,14-15H,4-5,10-13,16-17H2,1-3H3
• InChIKey: AOXRXFNKXVCWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23489209
• LogD (pH = 7.4): 2.0266259
• Log P: 2.9500222
• 摩尔折射率: 126.6668 cm^3
• 极化性: 45.6786 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.46
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6