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

• ChemBase编号: 359102
• 分子式: C20H22N2O2S2
• 平均质量: 386.53088
• 单一同位素质量: 386.11226995
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3nc4c(s3)cccc4)CC2)O)c(ccs1)C
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1sccc1C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H22N2O2S2/c1-13-9-11-25-20(13)14-8-10-22(12-16(14)23)19(24)7-6-18-21-15-4-2-3-5-17(15)26-18/h2-5,9,11,14,16,23H,6-8,10,12H2,1H3/t14-,16-/m1/s1
• InChIKey: MMOIRWZCDYDHCS-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4022472
• LogD (pH = 7.4): 3.4023495
• Log P: 3.402351
• 摩尔折射率: 104.1347 cm^3
• 极化性: 41.45552 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.4
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4