1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 644655
• 分子式: C14H18F2N2OS
• 平均质量: 300.3673264
• 单一同位素质量: 300.11079065
• SMILES: N1(C(=O)CSC)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H18F2N2OS/c1-20-9-14(19)18-6-2-3-11(8-18)17-10-4-5-12(15)13(16)7-10/h4-5,7,11,17H,2-3,6,8-9H2,1H3
• InChIKey: BUDZHIQECIAJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: N-(3,4-difluorophenyl)-1-[(methylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0461385
• LogD (pH = 7.4): 2.055979
• Log P: 2.0561059
• 摩尔折射率: 78.6663 cm^3
• 极化性: 29.138906 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.93
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3