ethyl 1-[2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 648824
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: C1(CN(C(=O)Cc2c(nc(nc2C)C)O)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cc1c(C)nc(nc1O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H31N3O5/c1-5-32-23(30)24(14-18-8-6-9-19(12-18)31-4)10-7-11-27(15-24)21(28)13-20-16(2)25-17(3)26-22(20)29/h6,8-9,12H,5,7,10-11,13-15H2,1-4H3,(H,25,26,29)
• InChIKey: KABMUSBWQYNLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(4-hydroxy-2,6-dimethyl-5-pyrimidinyl)acetyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.047066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0384743
• LogD (pH = 7.4): 3.0385246
• Log P: 3.0385349
• 摩尔折射率: 120.5616 cm^3
• 极化性: 46.31521 Å^3
• 极化表面积: 101.85 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: 7
• 质子供体: 1
• Log P: 4.84
• LOG S: -4.98
• 极化表面积: 101.85 Å^2
• 可自由旋转的化学键: 5