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

• ChemBase编号: 515741
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H21N3O3/c25-20-12-19(23-18-6-2-1-5-17(18)20)21(26)24-10-7-16(8-11-24)27-14-15-4-3-9-22-13-15/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,23,25)
• InChIKey: APTFMEWIRLAGAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2901325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6251279
• LogD (pH = 7.4): 1.6352744
• Log P: 1.6859528
• 摩尔折射率: 104.8708 cm^3
• 极化性: 38.826717 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.55
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4