5-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 472644
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H24N4O4/c1-21-20-22-10-15(11-23-20)19(26)24-8-4-5-14(12-24)18(25)13-6-7-16(27-2)17(9-13)28-3/h6-7,9-11,14H,4-5,8,12H2,1-3H3,(H,21,22,23)
• InChIKey: LODCIONAOKTGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• 别名: (3,4-dimethoxyphenyl)(1-{[2-(methylamino)pyrimidin-5-yl]carbonyl}piperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.724568
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1671127
• LogD (pH = 7.4): 1.1672055
• Log P: 1.1672066
• 摩尔折射率: 106.7053 cm^3
• 极化性: 39.40436 Å^3
• 极化表面积: 93.65 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: 1
• Log P: 0.52
• LOG S: -2.45
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6