(3S,4R)-4-(3-methylthiophen-2-yl)-1-(quinolin-2-ylmethyl)piperidin-3-ol

• ChemBase编号: 378360
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: c1([C@H]2[C@@H](CN(Cc3nc4c(cc3)cccc4)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H22N2OS/c1-14-9-11-24-20(14)17-8-10-22(13-19(17)23)12-16-7-6-15-4-2-3-5-18(15)21-16/h2-7,9,11,17,19,23H,8,10,12-13H2,1H3/t17-,19-/m1/s1
• InChIKey: TZNYWTAQQONZKH-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7521894
• LogD (pH = 7.4): 3.4319825
• Log P: 3.8543112
• 摩尔折射率: 98.0562 cm^3
• 极化性: 39.353725 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: 3.46
• LOG S: -3.61
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3