(3S,4R)-1-[(2-methoxypyridin-3-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 857735
• 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(Cc3c(nccc3)OC)CC2)O)c(ccs1)C
• Canonical SMILES: COc1ncccc1CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C17H22N2O2S/c1-12-6-9-22-16(12)14-5-8-19(11-15(14)20)10-13-4-3-7-18-17(13)21-2/h3-4,6-7,9,14-15,20H,5,8,10-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: XEPNXBOXXWBGBL-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7377537
• LogD (pH = 7.4): 2.4156163
• Log P: 2.8342986
• 摩尔折射率: 89.2769 cm^3
• 极化性: 34.338383 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.98
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4