3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]pyridin-2-ol

• ChemBase编号: 703596
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)c1c(nccc1)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1cccnc1O
• InChI: InChI=1S/C20H22N2O5/c1-26-16-8-7-13(11-17(16)27-2)18(23)14-5-4-10-22(12-14)20(25)15-6-3-9-21-19(15)24/h3,6-9,11,14H,4-5,10,12H2,1-2H3,(H,21,24)
• InChIKey: IRAIWUFSKVXAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]pyridin-2-ol
• 别名: (3,4-dimethoxyphenyl){1-[(2-hydroxypyridin-3-yl)carbonyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 10.017473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6623409
• LogD (pH = 7.4): 2.6613405
• Log P: 2.6623726
• 摩尔折射率: 100.0387 cm^3
• 极化性: 37.91786 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5