(3S,4R)-1-[(8-methylquinolin-5-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 829547
• 分子式: C21H24N2OS
• 平均质量: 352.49306
• 单一同位素质量: 352.1609344
• SMILES: c1([C@H]2[C@@H](CN(Cc3c4c(nccc4)c(cc3)C)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H24N2OS/c1-14-5-6-16(17-4-3-9-22-20(14)17)12-23-10-7-18(19(24)13-23)21-15(2)8-11-25-21/h3-6,8-9,11,18-19,24H,7,10,12-13H2,1-2H3/t18-,19-/m1/s1
• InChIKey: VQJKLUXPDORLGQ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(8-methylquinolin-5-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(8-methylquinolin-5-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(8-methylquinolin-5-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.122329
• LogD (pH = 7.4): 2.7492993
• Log P: 4.2862606
• 摩尔折射率: 103.6196 cm^3
• 极化性: 41.119705 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.14
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3