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

• ChemBase编号: 346177
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: C(#Cc1ccc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cc1)C(O)(C)C
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H34N2O3/c1-24(2,28)12-9-20-3-5-22(6-4-20)19-25-13-10-21(11-14-25)7-8-23(27)26-15-17-29-18-16-26/h3-6,21,28H,7-8,10-11,13-19H2,1-2H3
• InChIKey: MFACATJIAKOWLT-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-4-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 2-methyl-4-[4-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)phenyl]-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8046149
• LogD (pH = 7.4): 0.7357046
• Log P: 2.4464784
• 摩尔折射率: 114.3536 cm^3
• 极化性: 44.953793 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.17
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7