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

• ChemBase编号: 794446
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C24H32N2O4/c1-24(2,29)11-10-19-5-3-7-21(17-19)23(28)26-12-4-6-20(18-26)8-9-22(27)25-13-15-30-16-14-25/h3,5,7,17,20,29H,4,6,8-9,12-16,18H2,1-2H3
• InChIKey: OWUNGNSIGUFRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 2-methyl-4-[3-({3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)phenyl]-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8810273
• LogD (pH = 7.4): 1.8810276
• Log P: 1.8810277
• 摩尔折射率: 114.6057 cm^3
• 极化性: 44.43138 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -4.72
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6