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

• ChemBase编号: 686711
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C(#Cc1ccc(CN2CC(Nc3cc4c(OCCO4)cc3)CCC2)cc1)C(O)(C)C
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)(O)C
• InChI: InChI=1S/C25H30N2O3/c1-25(2,28)12-11-19-5-7-20(8-6-19)17-27-13-3-4-22(18-27)26-21-9-10-23-24(16-21)30-15-14-29-23/h5-10,16,22,26,28H,3-4,13-15,17-18H2,1-2H3
• InChIKey: ZJCPWKOUEFSKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.590051
• LogD (pH = 7.4): 2.3126218
• Log P: 3.5714846
• 摩尔折射率: 118.5569 cm^3
• 极化性: 45.936245 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: 3.75
• LOG S: -5.64
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6