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

• ChemBase编号: 347061
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: C(#Cc1ccc(CN2CC(Nc3ccccc3)CCC2)cc1)C(O)(C)C
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCCC(C1)Nc1ccccc1)(O)C
• InChI: InChI=1S/C23H28N2O/c1-23(2,26)15-14-19-10-12-20(13-11-19)17-25-16-6-9-22(18-25)24-21-7-4-3-5-8-21/h3-5,7-8,10-13,22,24,26H,6,9,16-18H2,1-2H3
• InChIKey: NOJBIISFYFASAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.959193
• LogD (pH = 7.4): 2.627926
• Log P: 4.058352
• 摩尔折射率: 107.5995 cm^3
• 极化性: 41.675076 Å^3
• 极化表面积: 35.5 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: 2
• 质子供体: 2
• Log P: 3.7
• LOG S: -5.43
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6