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

• ChemBase编号: 631732
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(=O)c2c(ncn1CCN1CC(CC(C1)C)C)c(Cl)ccc2
• Canonical SMILES: CC1CC(C)CN(C1)CCn1cnc2c(c1=O)cccc2Cl
• InChI: InChI=1S/C17H22ClN3O/c1-12-8-13(2)10-20(9-12)6-7-21-11-19-16-14(17(21)22)4-3-5-15(16)18/h3-5,11-13H,6-10H2,1-2H3
• InChIKey: LDHBXILIVNSRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]quinazolin-4-one
• 别名: 8-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]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): 0.20948406
• LogD (pH = 7.4): 1.9442536
• Log P: 3.151419
• 摩尔折射率: 91.7052 cm^3
• 极化性: 34.24197 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: 3.54
• LOG S: -4.55
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3