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

• ChemBase编号: 330215
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H25N3O4/c1-13-10-17(20(25)22-14(13)2)21(26)24-7-3-4-16(12-24)23-15-5-6-18-19(11-15)28-9-8-27-18/h5-6,10-11,16,23H,3-4,7-9,12H2,1-2H3,(H,22,25)
• InChIKey: QMDAJZJJILZQSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8204288
• LogD (pH = 7.4): 0.94126546
• Log P: 0.94314456
• 摩尔折射率: 108.2877 cm^3
• 极化性: 40.2149 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: 0.75
• LOG S: -2.64
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 3