3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 784580
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(=O)c2c(ncn1CCN1CC(CC(C1)C)C)c(ccc2)C
• Canonical SMILES: CC1CN(CCn2cnc3c(c2=O)cccc3C)CC(C1)C
• InChI: InChI=1S/C18H25N3O/c1-13-9-14(2)11-20(10-13)7-8-21-12-19-17-15(3)5-4-6-16(17)18(21)22/h4-6,12-14H,7-11H2,1-3H3
• InChIKey: XEGITTXSOYLBCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-8-methylquinazolin-4-one
• 别名: 3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-8-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07241844
• LogD (pH = 7.4): 1.7959582
• Log P: 3.0607955
• 摩尔折射率: 91.9416 cm^3
• 极化性: 34.118298 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: 3.29
• LOG S: -4.19
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3