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

• ChemBase编号: 579963
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2)(O)C
• InChI: InChI=1S/C22H26N2O3S/c1-22(2,25)10-9-18-6-7-19(28-18)14-24-11-3-4-17(13-24)23-16-5-8-20-21(12-16)27-15-26-20/h5-8,12,17,23,25H,3-4,11,13-15H2,1-2H3
• InChIKey: VNDNNFQCIQKPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[3-(1,3-benzodioxol-5-ylamino)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93926257
• LogD (pH = 7.4): 2.7050116
• Log P: 3.7269063
• 摩尔折射率: 110.0404 cm^3
• 极化性: 42.75434 Å^3
• 极化表面积: 53.96 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: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.03
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6