3-(4-acetyl-4-phenylpiperidine-1-carbonyl)-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 661275
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)C
• InChI: InChI=1S/C22H26N2O3/c1-15(2)19-10-9-18(20(26)23-19)21(27)24-13-11-22(12-14-24,16(3)25)17-7-5-4-6-8-17/h4-10,15H,11-14H2,1-3H3,(H,23,26)
• InChIKey: OQIXDUVWHKAROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-4-phenylpiperidine-1-carbonyl)-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(4-acetyl-4-phenylpiperidine-1-carbonyl)-6-isopropyl-1H-pyridin-2-one
• 别名: 3-[(4-acetyl-4-phenyl-1-piperidinyl)carbonyl]-6-isopropyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.693711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.426634
• LogD (pH = 7.4): 2.4264412
• Log P: 2.426637
• 摩尔折射率: 107.0789 cm^3
• 极化性: 40.33949 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.51
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 4