7-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 639362
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c25-21-16(10-15-11-19-20(28-14-27-19)12-18(15)23-21)13-24-8-6-22(26,7-9-24)17-4-2-1-3-5-17/h1-5,10-12,26H,6-9,13-14H2,(H,23,25)
• InChIKey: YUJWAQGEZQPZBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.432643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.66846883
• LogD (pH = 7.4): 1.1050535
• Log P: 2.0102031
• 摩尔折射率: 107.1312 cm^3
• 极化性: 40.67063 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: 2.6
• LOG S: -4.18
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 3