(3S,4R)-1-(2-ethoxypyridine-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 343773
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C(=O)(N1C[C@H]([C@H](c2c(ccs2)C)CC1)O)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H22N2O3S/c1-3-23-17-14(5-4-8-19-17)18(22)20-9-6-13(15(21)11-20)16-12(2)7-10-24-16/h4-5,7-8,10,13,15,21H,3,6,9,11H2,1-2H3/t13-,15-/m1/s1
• InChIKey: UHXKNYLCCWAVPW-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3616905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.547643
• LogD (pH = 7.4): 2.5477014
• Log P: 2.547702
• 摩尔折射率: 94.3546 cm^3
• 极化性: 35.761177 Å^3
• 极化表面积: 62.66 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: 2.59
• LOG S: -3.94
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4