7-fluoro-3-{[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 519467
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1CCC(CC1)(OC)CC=C
• Canonical SMILES: C=CCC1(OC)CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H23FN2O2/c1-3-6-19(24-2)7-9-22(10-8-19)13-15-11-14-4-5-16(20)12-17(14)21-18(15)23/h3-5,11-12H,1,6-10,13H2,2H3,(H,21,23)
• InChIKey: DMNZZPNRROOXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 3-[(4-allyl-4-methoxypiperidin-1-yl)methyl]-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.09688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54269326
• LogD (pH = 7.4): 1.1685487
• Log P: 2.468236
• 摩尔折射率: 95.637 cm^3
• 极化性: 35.468292 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.72
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5