1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 415408
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2ccc(SC)cc2)CC1)CC1CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3OS/c1-26-19-6-4-16(5-7-19)14-20(25)23-11-8-18(9-12-23)21-22-10-13-24(21)15-17-2-3-17/h4-7,10,13,17-18H,2-3,8-9,11-12,14-15H2,1H3
• InChIKey: WAECEEKOLGEFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[4-(methylthio)phenyl]acetyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.477819
• LogD (pH = 7.4): 3.1276536
• Log P: 3.158171
• 摩尔折射率: 107.7705 cm^3
• 极化性: 41.545555 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.43
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6