4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine

• ChemBase编号: 610044
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2cc(ncn2)COC)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C21H27N3O3/c1-14-8-17(9-15(2)21(14)27-4)20(25)16-6-5-7-24(11-16)19-10-18(12-26-3)22-13-23-19/h8-10,13,16H,5-7,11-12H2,1-4H3
• InChIKey: WUWYHEZUBFVVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.50301
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.541731
• LogD (pH = 7.4): 3.561654
• Log P: 3.5619142
• 摩尔折射率: 107.0999 cm^3
• 极化性: 40.061253 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.18
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6