4-[4-({3-[benzyl(methyl)amino]piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 567355
• 分子式: C25H32N2O
• 平均质量: 376.53438
• 单一同位素质量: 376.25146365
• SMILES: C(#Cc1ccc(CN2CC(N(Cc3ccccc3)C)CCC2)cc1)C(O)(C)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C)Cc1ccccc1
• InChI: InChI=1S/C25H32N2O/c1-25(2,28)16-15-21-11-13-23(14-12-21)19-27-17-7-10-24(20-27)26(3)18-22-8-5-4-6-9-22/h4-6,8-9,11-14,24,28H,7,10,17-20H2,1-3H3
• InChIKey: CZBGZCHWIXKJDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7160015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8762105
• LogD (pH = 7.4): 2.4097097
• Log P: 4.526971
• 摩尔折射率: 115.9484 cm^3
• 极化性: 45.765682 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.38
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7