4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-6-methoxypyrimidine

• ChemBase编号: 833529
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(c2cc(ncn2)OC)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H23N3O4/c1-24-15-7-6-13(9-16(15)25-2)19(23)14-5-4-8-22(11-14)17-10-18(26-3)21-12-20-17/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3
• InChIKey: CUTKDFSHYLSXLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-6-methoxypyrimidine
• IUPAC传统名: 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-6-methoxypyrimidine
• 别名: (3,4-dimethoxyphenyl)[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.311584
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.765593
• LogD (pH = 7.4): 2.8556566
• Log P: 2.8569376
• 摩尔折射率: 99.2125 cm^3
• 极化性: 37.22213 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.29
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6