1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 539302
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3c[nH]c4c3cccc4)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N2O2S/c1-14-9-11-26-21(14)17-8-10-23(13-19(17)24)20(25)7-6-15-12-22-18-5-3-2-4-16(15)18/h2-5,9,11-12,17,19,22,24H,6-8,10,13H2,1H3/t17-,19-/m1/s1
• InChIKey: RILHNKHPZPVEGO-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355529
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4952762
• LogD (pH = 7.4): 3.4952762
• Log P: 3.4952765
• 摩尔折射率: 104.7251 cm^3
• 极化性: 41.362347 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.31
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4