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

• ChemBase编号: 416250
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CCC(C(O)(C)C)CC1
• Canonical SMILES: CC(C1CCN(CC1)Cc1cc2cc3OCOc3cc2[nH]c1=O)(O)C
• InChI: InChI=1S/C19H24N2O4/c1-19(2,23)14-3-5-21(6-4-14)10-13-7-12-8-16-17(25-11-24-16)9-15(12)20-18(13)22/h7-9,14,23H,3-6,10-11H2,1-2H3,(H,20,22)
• InChIKey: DDDMDVPZPFSHES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.556425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3015431
• LogD (pH = 7.4): 0.45939434
• Log P: 1.5197138
• 摩尔折射率: 96.504 cm^3
• 极化性: 36.616398 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 3