4-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinazolin-2-one

• ChemBase编号: 653425
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2CC(N3CCCCC3)CC2)nc(=O)[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nc(=O)[nH]c2c1cccc2)N1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C18H22N4O2/c23-17(16-14-6-2-3-7-15(14)19-18(24)20-16)22-11-8-13(12-22)21-9-4-1-5-10-21/h2-3,6-7,13H,1,4-5,8-12H2,(H,19,20,24)
• InChIKey: OMMXNUVAHIWPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinazolin-2-one
• IUPAC传统名: 4-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]-1H-quinazolin-2-one
• 别名: 4-[(3-piperidin-1-ylpyrrolidin-1-yl)carbonyl]quinazolin-2(1H)-one

理论计算性质

Provided by Chembridge

• Log P: 0.79
• LOG S: -2.25
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 93.0958 cm^3
• 极化性: 34.887638 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.080412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5215509
• LogD (pH = 7.4): 0.20897345
• Log P: 1.2532719