6-methyl-2-{[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}pyridin-3-ol

• ChemBase编号: 333489
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCN(Cc2nc(ccc2O)C)CC1
• Canonical SMILES: Cc1ccc(c(n1)CN1CCN(CC1)c1oc2c(n1)cc(cc2)C)O
• InChI: InChI=1S/C19H22N4O2/c1-13-3-6-18-15(11-13)21-19(25-18)23-9-7-22(8-10-23)12-16-17(24)5-4-14(2)20-16/h3-6,11,24H,7-10,12H2,1-2H3
• InChIKey: ZKLREXLEKHWMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}pyridin-3-ol
• IUPAC传统名: 6-methyl-2-{[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}pyridin-3-ol
• 别名: 6-methyl-2-{[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.355177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5089247
• LogD (pH = 7.4): 2.7348604
• Log P: 2.702426
• 摩尔折射率: 96.2222 cm^3
• 极化性: 37.79009 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.12
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3