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

• ChemBase编号: 783108
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H20N2O2S/c1-13-7-9-25-19(13)16-6-8-22(12-18(16)23)20(24)15-10-14-4-2-3-5-17(14)21-11-15/h2-5,7,9-11,16,18,23H,6,8,12H2,1H3/t16-,18-/m1/s1
• InChIKey: FUUGTEVNSNANMI-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-(quinoline-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-(quinoline-3-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-(quinolin-3-ylcarbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1280882
• LogD (pH = 7.4): 3.129418
• Log P: 3.129435
• 摩尔折射率: 98.9075 cm^3
• 极化性: 38.875095 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.05
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2