3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 692273
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H26N2O4/c1-14(2)19-9-8-18(20(24)22-19)21(25)23-12-10-17(11-13-23)27-16-6-4-15(26-3)5-7-16/h4-9,14,17H,10-13H2,1-3H3,(H,22,24)
• InChIKey: QNDWPWHMSPFWDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.69371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8286196
• LogD (pH = 7.4): 1.8284268
• Log P: 1.8286223
• 摩尔折射率: 104.9973 cm^3
• 极化性: 39.787403 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5