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

• ChemBase编号: 640116
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H20N4O3/c25-19-16-7-1-2-8-17(16)22-18(23-19)20(26)24-10-4-6-15(12-24)27-13-14-5-3-9-21-11-14/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,22,23,25)
• InChIKey: AMPKTCRDHVZQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.762007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2365767
• LogD (pH = 7.4): 1.1622002
• Log P: 1.2988338
• 摩尔折射率: 101.5108 cm^3
• 极化性: 37.75489 Å^3
• 极化表面积: 83.89 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.03
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4