1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 519999
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cscc2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)Cc1cscc1
• InChI: InChI=1S/C19H25N3OS/c23-18(12-16-6-11-24-14-16)21-8-4-17(5-9-21)19-20-7-10-22(19)13-15-2-1-3-15/h6-7,10-11,14-15,17H,1-5,8-9,12-13H2
• InChIKey: DQZQOJJETMFPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: 4-[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): 2.0746124
• LogD (pH = 7.4): 2.724447
• Log P: 2.7549644
• 摩尔折射率: 96.7184 cm^3
• 极化性: 37.15476 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: 2.72
• LOG S: -4.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5