4-[5-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 834478
• 分子式: C21H24F2N2OS
• 平均质量: 390.4898664
• 单一同位素质量: 390.15774084
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H24F2N2OS/c1-21(2,26)10-9-17-6-7-18(27-17)14-25-11-3-4-16(13-25)24-15-5-8-19(22)20(23)12-15/h5-8,12,16,24,26H,3-4,11,13-14H2,1-2H3
• InChIKey: OZBALQSJVXLCHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-[5-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)-2-thienyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7006286
• LogD (pH = 7.4): 3.4738395
• Log P: 4.3890767
• 摩尔折射率: 104.7063 cm^3
• 极化性: 39.634285 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 3.97
• LOG S: -6.16
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6