7-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 663449
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C19H21N5O3/c1-23-10-20-22-18(23)12-2-4-24(5-3-12)9-14-6-13-7-16-17(27-11-26-16)8-15(13)21-19(14)25/h6-8,10,12H,2-5,9,11H2,1H3,(H,21,25)
• InChIKey: VDQSELNVDPCPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.570117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1307213
• LogD (pH = 7.4): -0.3582048
• Log P: 0.581423
• 摩尔折射率: 103.2093 cm^3
• 极化性: 37.70795 Å^3
• 极化表面积: 81.51 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.4
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 3