3-{4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 697378
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H25N3O3/c23-13-10-15-6-3-4-12-22(15)18(24)9-5-11-21-14-20-17-8-2-1-7-16(17)19(21)25/h1-2,7-8,14-15,23H,3-6,9-13H2
• InChIKey: IMJXNIJZZSITLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87041646
• LogD (pH = 7.4): 0.8724496
• Log P: 0.87247556
• 摩尔折射率: 97.9206 cm^3
• 极化性: 36.353558 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.63
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6