4-(5-methylpyridin-2-yl)-1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-4-ol

• ChemBase编号: 517987
• 分子式: C16H20N2O3S2
• 平均质量: 352.4716
• 单一同位素质量: 352.09153451
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C16H20N2O3S2/c1-12-3-4-14(17-11-12)16(19)6-8-18(9-7-16)23(20,21)15-13(2)5-10-22-15/h3-5,10-11,19H,6-9H2,1-2H3
• InChIKey: CYGZGXYLMIWPEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(3-methylthiophen-2-ylsulfonyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[(3-methyl-2-thienyl)sulfonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.394277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.015806
• LogD (pH = 7.4): 2.1326554
• Log P: 2.1343887
• 摩尔折射率: 90.055 cm^3
• 极化性: 35.642662 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.42
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2