(2-{[4-(2,6-dimethoxypyridine-3-carbonyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 651310
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2CCN(Cc3c(CO)cccc3)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCN(CC1)Cc1ccccc1CO
• InChI: InChI=1S/C20H25N3O4/c1-26-18-8-7-17(19(21-18)27-2)20(25)23-11-9-22(10-12-23)13-15-5-3-4-6-16(15)14-24/h3-8,24H,9-14H2,1-2H3
• InChIKey: NYNMIQXMHBKILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(2,6-dimethoxypyridine-3-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(2,6-dimethoxypyridine-3-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: [2-({4-[(2,6-dimethoxypyridin-3-yl)carbonyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77205485
• LogD (pH = 7.4): 1.6890792
• Log P: 1.7313813
• 摩尔折射率: 103.8049 cm^3
• 极化性: 39.374718 Å^3
• 极化表面积: 75.13 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: 2.01
• LOG S: -3.62
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6