2-methyl-4-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 831398
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: C(#Cc1ccc(CN(CC2CCN(Cc3oc(cc3)C)CC2)C)cc1)C(O)(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C#CC(O)(C)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C25H34N2O2/c1-20-5-10-24(29-20)19-27-15-12-23(13-16-27)18-26(4)17-22-8-6-21(7-9-22)11-14-25(2,3)28/h5-10,23,28H,12-13,15-19H2,1-4H3
• InChIKey: FCUSYRUCYOSIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-(4-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}phenyl)-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.71602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6480882
• LogD (pH = 7.4): 0.20477751
• Log P: 3.7899764
• 摩尔折射率: 118.5278 cm^3
• 极化性: 46.183765 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.01
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8