4-{4-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 334782
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H27NO4/c1-25(2,29)14-13-18-9-11-19(12-10-18)24(28)26-15-5-7-21(17-26)23(27)20-6-4-8-22(16-20)30-3/h4,6,8-12,16,21,29H,5,7,15,17H2,1-3H3
• InChIKey: WENGPTDSZYIVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{4-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: {1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-3-piperidinyl}(3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 13.7083645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.50047
• LogD (pH = 7.4): 3.50047
• Log P: 3.5004702
• 摩尔折射率: 114.9428 cm^3
• 极化性: 44.3621 Å^3
• 极化表面积: 66.84 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: 2.7
• LOG S: -6.17
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5