5-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 736269
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C19H21N3O5/c1-26-15-6-5-12(8-16(15)27-2)18(24)13-4-3-7-22(11-13)19(25)14-9-21-17(23)10-20-14/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,21,23)
• InChIKey: XCCKAJRTIVOCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]pyrazin-2-ol
• 别名: (3,4-dimethoxyphenyl){1-[(5-hydroxypyrazin-2-yl)carbonyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 9.695623
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1805233
• LogD (pH = 7.4): 1.1783897
• Log P: 1.1805506
• 摩尔折射率: 97.5098 cm^3
• 极化性: 37.06421 Å^3
• 极化表面积: 101.85 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: 7
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.43
• 极化表面积: 101.85 Å^2
• 可自由旋转的化学键: 5