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

• ChemBase编号: 734166
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3nc4c([nH]3)cccc4)CC2)O)c(ccs1)C
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1sccc1C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O2S/c1-13-9-11-26-20(13)14-8-10-23(12-17(14)24)19(25)7-6-18-21-15-4-2-3-5-16(15)22-18/h2-5,9,11,14,17,24H,6-8,10,12H2,1H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: FOTMDWFKWKLLGG-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3146884
• LogD (pH = 7.4): 2.5443814
• Log P: 2.548383
• 摩尔折射率: 101.9745 cm^3
• 极化性: 40.473213 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4