1-(5-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 768594
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2sc(cc2)C(=O)C)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H25N3O2S/c1-14(24)17-7-8-18(26-17)20(25)23-10-3-6-16(13-23)19-21-9-11-22(19)12-15-4-2-5-15/h7-9,11,15-16H,2-6,10,12-13H2,1H3
• InChIKey: VOZUTMNWHNRSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[5-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.686743
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0865958
• LogD (pH = 7.4): 2.7244496
• Log P: 2.753233
• 摩尔折射率: 102.484 cm^3
• 极化性: 38.88928 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.65
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5