5-(hydroxymethyl)-2-methyl-4-{[3-(thiophene-2-carbonyl)piperidin-1-yl]methyl}pyridin-3-ol

• ChemBase编号: 607980
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(c(c(ncc1CO)C)O)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCCC(C1)C(=O)c1cccs1)O)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-17(22)15(14(11-21)8-19-12)10-20-6-2-4-13(9-20)18(23)16-5-3-7-24-16/h3,5,7-8,13,21-22H,2,4,6,9-11H2,1H3
• InChIKey: YDXMUKRVMPJXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-{[3-(thiophene-2-carbonyl)piperidin-1-yl]methyl}pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-{[3-(thiophene-2-carbonyl)piperidin-1-yl]methyl}pyridin-3-ol
• 别名: (1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}piperidin-3-yl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 8.3458395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7072962
• LogD (pH = 7.4): 1.0086573
• Log P: 1.2326652
• 摩尔折射率: 94.767 cm^3
• 极化性: 36.273422 Å^3
• 极化表面积: 73.66 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.73
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5