4,5,6-trimethyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 621088
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)C(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C21H26N2O3/c1-13-7-5-6-8-18(13)26-17-9-11-23(12-10-17)21(25)19-15(3)14(2)16(4)22-20(19)24/h5-8,17H,9-12H2,1-4H3,(H,22,24)
• InChIKey: DXGBVPNOPKUOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6-trimethyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,5,6-trimethyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,5,6-trimethyl-3-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.285117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0989408
• LogD (pH = 7.4): 2.0988922
• Log P: 2.0989423
• 摩尔折射率: 103.1437 cm^3
• 极化性: 39.02858 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3