1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 831336
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3OS/c1-26-19-8-6-16(7-9-19)13-20(25)23-11-2-3-18(15-23)21-22-10-12-24(21)14-17-4-5-17/h6-10,12,17-18H,2-5,11,13-15H2,1H3
• InChIKey: COYSCMBNDIGRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 3-[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): 2.6474392
• LogD (pH = 7.4): 3.2852948
• Log P: 3.3140783
• 摩尔折射率: 107.6165 cm^3
• 极化性: 41.545464 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: 3.01
• LOG S: -4.46
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6