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

• ChemBase编号: 516272
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Cc2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)Cc1cscc1
• InChI: InChI=1S/C19H25N3OS/c23-18(11-16-6-10-24-14-16)21-8-2-5-17(13-21)19-20-7-9-22(19)12-15-3-1-4-15/h6-7,9-10,14-15,17H,1-5,8,11-13H2
• InChIKey: KPDSJJZXBHYDFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2442327
• LogD (pH = 7.4): 2.8820882
• Log P: 2.910872
• 摩尔折射率: 96.5644 cm^3
• 极化性: 37.15467 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.07
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5