4-[5-({3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 489383
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)(O)C
• InChI: InChI=1S/C23H28N2O3S/c1-23(2,26)10-9-19-6-7-20(29-19)16-25-11-3-4-18(15-25)24-17-5-8-21-22(14-17)28-13-12-27-21/h5-8,14,18,24,26H,3-4,11-13,15-16H2,1-2H3
• InChIKey: BGGDNSDWPMVNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[3-(2,3-dihydro-1,4-benzodioxin-6-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): 0.81461096
• LogD (pH = 7.4): 2.5786195
• Log P: 3.6168053
• 摩尔折射率: 115.2309 cm^3
• 极化性: 44.596348 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: 3.4
• LOG S: -5.67
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6