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

• ChemBase编号: 393251
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(N3CCN(CCn4ncnc4)CC3)cc(nc1cc1c(c2)OCO1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)CCn2ncnc2)c2c(n1)cc1c(c2)OCO1
• InChI: InChI=1S/C19H22N6O2/c1-14-8-17(15-9-18-19(27-13-26-18)10-16(15)22-14)24-5-2-23(3-6-24)4-7-25-12-20-11-21-25/h8-12H,2-7,13H2,1H3
• InChIKey: UKVYKYOPKNWNNI-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}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 6-methyl-8-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}[1,3]dioxolo[4,5-g]quinoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.4695015
• LogD (pH = 7.4): -0.24792367
• Log P: 1.3837289
• 摩尔折射率: 112.9829 cm^3
• 极化性: 39.58439 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.62
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4