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

• ChemBase编号: 776736
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1([C@H]2[C@@H](CN(C(=O)COCc3nc4c([nH]3)cccc4)CC2)O)c(ccs1)C
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1sccc1C)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O3S/c1-13-7-9-27-20(13)14-6-8-23(10-17(14)24)19(25)12-26-11-18-21-15-4-2-3-5-16(15)22-18/h2-5,7,9,14,17,24H,6,8,10-12H2,1H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: JTYYWFGBCBHEKD-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.185806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9558189
• LogD (pH = 7.4): 2.0263348
• Log P: 2.0273821
• 摩尔折射率: 103.6192 cm^3
• 极化性: 41.169853 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.09
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5