4-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 528152
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: c1(C(=O)N2CCC(Oc3cc(F)ccc3)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H19FN2O3/c22-14-4-3-5-16(12-14)27-15-8-10-24(11-9-15)21(26)18-13-20(25)23-19-7-2-1-6-17(18)19/h1-7,12-13,15H,8-11H2,(H,23,25)
• InChIKey: XCMWSKNGGWITGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[4-(3-fluorophenoxy)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.376891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5235515
• LogD (pH = 7.4): 2.5235517
• Log P: 2.5235522
• 摩尔折射率: 101.0946 cm^3
• 极化性: 37.620228 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3