2-(5-acetylthiophen-3-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 373085
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(C2CN(C(=O)Cc3cc(sc3)C(=O)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-14(23)17-10-15(13-26-17)11-18(24)22-6-3-4-16(12-22)19-20-5-7-21(19)8-9-25-2/h5,7,10,13,16H,3-4,6,8-9,11-12H2,1-2H3
• InChIKey: IDTQYJYCGIACCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67023283
• LogD (pH = 7.4): 1.3010164
• Log P: 1.3288374
• 摩尔折射率: 101.2518 cm^3
• 极化性: 38.684025 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.51
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7