3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 687185
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc([nH]c1=O)c1ccccc1)CC(C)C
• InChI: InChI=1S/C22H28N2O3/c1-15(2)14-20(25)17-10-12-24(13-11-17)22(27)18-8-9-19(23-21(18)26)16-6-4-3-5-7-16/h3-9,15,17,20,25H,10-14H2,1-2H3,(H,23,26)
• InChIKey: CIOJKGUGJKIQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]carbonyl}-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.109157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9917548
• LogD (pH = 7.4): 1.9910136
• Log P: 1.9917645
• 摩尔折射率: 108.053 cm^3
• 极化性: 40.957737 Å^3
• 极化表面积: 69.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.86
• 极化表面积: 73.4 Å^2