1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-3-(1H-pyrazol-5-yl)piperidine

• ChemBase编号: 835163
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(N3CC(c4[nH]ncc4)CCC3)cc(nc1cc1c(c2)OCO1)C
• Canonical SMILES: Cc1cc(N2CCCC(C2)c2ccn[nH]2)c2c(n1)cc1c(c2)OCO1
• InChI: InChI=1S/C19H20N4O2/c1-12-7-17(14-8-18-19(25-11-24-18)9-16(14)21-12)23-6-2-3-13(10-23)15-4-5-20-22-15/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H,20,22)
• InChIKey: UUFHWMXKRDDBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-3-(1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-3-(2H-pyrazol-3-yl)piperidine
• 别名: 6-methyl-8-[3-(1H-pyrazol-5-yl)piperidin-1-yl][1,3]dioxolo[4,5-g]quinoline

理论计算性质

JChem

• Acid pKa: 14.357885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6596614
• LogD (pH = 7.4): 1.212036
• Log P: 2.4525254
• 摩尔折射率: 95.095 cm^3
• 极化性: 37.097267 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.72
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 2