(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 320923
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: c1([C@H]2[C@@H](CN(Cc3cc4c(OCC4)cc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H23NO2S/c1-13-6-9-23-19(13)16-4-7-20(12-17(16)21)11-14-2-3-18-15(10-14)5-8-22-18/h2-3,6,9-10,16-17,21H,4-5,7-8,11-12H2,1H3/t16-,17-/m1/s1
• InChIKey: MXXLTQQKEMQXLQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.3518715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7523085
• LogD (pH = 7.4): 2.5221064
• Log P: 3.497402
• 摩尔折射率: 94.4299 cm^3
• 极化性: 36.262394 Å^3
• 极化表面积: 32.7 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: 3.62
• LOG S: -3.69
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3