2-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 838517
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1([C@H]2[C@@H](CN(Cc3nc(ccc3O)C)CC2)O)c(ccs1)C
• Canonical SMILES: Cc1ccc(c(n1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C)O
• InChI: InChI=1S/C17H22N2O2S/c1-11-6-8-22-17(11)13-5-7-19(10-16(13)21)9-14-15(20)4-3-12(2)18-14/h3-4,6,8,13,16,20-21H,5,7,9-10H2,1-2H3/t13-,16-/m1/s1
• InChIKey: YSFNJKXBGLKCNR-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-6-methylpyridin-3-ol
• 别名: 2-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.449625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.035269476
• LogD (pH = 7.4): 1.6739331
• Log P: 1.9265015
• 摩尔折射率: 88.5504 cm^3
• 极化性: 34.189415 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -2.91
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3