3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 415819
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: C(#Cc1ccc(CN2CC(CCC(=O)N3CCCC3)CCC2)cc1)C(O)(C)C
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H34N2O2/c1-24(2,28)14-13-20-7-9-22(10-8-20)19-25-15-5-6-21(18-25)11-12-23(27)26-16-3-4-17-26/h7-10,21,28H,3-6,11-12,15-19H2,1-2H3
• InChIKey: YJQBNBWWFDCJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-methyl-4-[4-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)phenyl]-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.71598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.021451384
• LogD (pH = 7.4): 1.6726426
• Log P: 3.14873
• 摩尔折射率: 112.7431 cm^3
• 极化性: 44.270252 Å^3
• 极化表面积: 43.78 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: 1.94
• LOG S: -5.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7