5-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 736147
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H23N3O4/c1-13-9-17(24)16(11-21-13)20(25)23-6-2-3-15(12-23)22-14-4-5-18-19(10-14)27-8-7-26-18/h4-5,9-11,15,22H,2-3,6-8,12H2,1H3,(H,21,24)
• InChIKey: OGUDLIVWBRXLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123432
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8281412
• LogD (pH = 7.4): 0.95478445
• Log P: 0.956673
• 摩尔折射率: 103.5768 cm^3
• 极化性: 38.378956 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.99
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 3