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

• ChemBase编号: 600839
• 分子式: C18H20F2N2OS
• 平均质量: 350.4260064
• 单一同位素质量: 350.12644071
• SMILES: c1(scc(c1)CN1CC(Nc2cc(c(cc2)F)F)CCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N2OS/c1-12(23)18-7-13(11-24-18)9-22-6-2-3-15(10-22)21-14-4-5-16(19)17(20)8-14/h4-5,7-8,11,15,21H,2-3,6,9-10H2,1H3
• InChIKey: PQRYUGBTGDQSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7852418
• LogD (pH = 7.4): 3.2272263
• Log P: 3.4106388
• 摩尔折射率: 93.8202 cm^3
• 极化性: 34.681084 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.02
• LOG S: -3.93
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5