7-methyl-3-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 489235
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1(c(=O)c2c(nc1)cc(cc2)C)CC1(N2CCCCC2)CCCC1
• Canonical SMILES: Cc1ccc2c(c1)ncn(c2=O)CC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C20H27N3O/c1-16-7-8-17-18(13-16)21-15-22(19(17)24)14-20(9-3-4-10-20)23-11-5-2-6-12-23/h7-8,13,15H,2-6,9-12,14H2,1H3
• InChIKey: DMQSXJCREDTMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-methyl-3-{[1-(piperidin-1-yl)cyclopentyl]methyl}quinazolin-4-one
• 别名: 7-methyl-3-[(1-piperidin-1-ylcyclopentyl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39834538
• LogD (pH = 7.4): 1.9830335
• Log P: 3.6093204
• 摩尔折射率: 99.3012 cm^3
• 极化性: 37.072353 Å^3
• 极化表面积: 35.91 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: 0
• Log P: 3.77
• LOG S: -4.79
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3