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

• ChemBase编号: 484376
• 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)CCn3cnc4c3cccc4)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C20H23N3O2S/c1-14-8-11-26-20(14)15-6-9-22(12-18(15)24)19(25)7-10-23-13-21-16-4-2-3-5-17(16)23/h2-5,8,11,13,15,18,24H,6-7,9-10,12H2,1H3/t15-,18-/m1/s1
• InChIKey: VYQJLGDKZMAKAM-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.36231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2349973
• LogD (pH = 7.4): 2.5328164
• Log P: 2.5391278
• 摩尔折射率: 102.3212 cm^3
• 极化性: 40.47348 Å^3
• 极化表面积: 58.36 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: 2.72
• LOG S: -4.21
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4