3-[3-(2-phenylacetyl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 486161
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc([nH]c1=O)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-15(2)19-11-10-18(21(26)23-19)22(27)24-12-6-9-17(14-24)20(25)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,17H,6,9,12-14H2,1-2H3,(H,23,26)
• InChIKey: UEMTZOMJEZQOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-phenylacetyl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-[3-(2-phenylacetyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-isopropyl-3-{[3-(phenylacetyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.693696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7270632
• LogD (pH = 7.4): 2.7268703
• Log P: 2.7270658
• 摩尔折射率: 107.0508 cm^3
• 极化性: 40.340458 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.42
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 5