2-(5-acetylthiophen-3-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 629305
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H23N3O2S/c1-13-5-3-7-17-20(13)23-21(22-17)16-6-4-8-24(11-16)19(26)10-15-9-18(14(2)25)27-12-15/h3,5,7,9,12,16H,4,6,8,10-11H2,1-2H3,(H,22,23)
• InChIKey: UPKLEHJWIZTKIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-(4-{2-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 12.23673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7285547
• LogD (pH = 7.4): 3.0634806
• Log P: 3.0702865
• 摩尔折射率: 106.3085 cm^3
• 极化性: 41.768623 Å^3
• 极化表面积: 66.06 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: 2.77
• LOG S: -4.35
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4