(3S,4R)-1-[(1-methyl-1H-indol-3-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 758993
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: c1(cn(c2c1cccc2)C)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H24N2OS/c1-14-8-10-24-20(14)17-7-9-22(13-19(17)23)12-15-11-21(2)18-6-4-3-5-16(15)18/h3-6,8,10-11,17,19,23H,7,9,12-13H2,1-2H3/t17-,19-/m1/s1
• InChIKey: USLPFOFFJSZWLG-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351909
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.71917814
• LogD (pH = 7.4): 2.295572
• Log P: 3.9376228
• 摩尔折射率: 100.6403 cm^3
• 极化性: 39.7002 Å^3
• 极化表面积: 28.4 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: 2
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.11
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 3