1-{2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 562346
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: N1(CC(=O)N2CCC(Oc3c(F)cccc3)CC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1F)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C22H23FN2O3/c23-18-6-2-4-8-20(18)28-17-11-13-24(14-12-17)22(27)15-25-19-7-3-1-5-16(19)9-10-21(25)26/h1-8,17H,9-15H2
• InChIKey: DVYDPJVQXVAUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.283127
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2939909
• LogD (pH = 7.4): 2.2939909
• Log P: 2.2939909
• 摩尔折射率: 103.2026 cm^3
• 极化性: 39.635506 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4