3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 624689
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(=O)n(cnc2c1cccc2)CCC1N(C2CCCC2)CCCC1
• Canonical SMILES: O=c1n(CCC2CCCCN2C2CCCC2)cnc2c1cccc2
• InChI: InChI=1S/C20H27N3O/c24-20-18-10-3-4-11-19(18)21-15-22(20)14-12-17-9-5-6-13-23(17)16-7-1-2-8-16/h3-4,10-11,15-17H,1-2,5-9,12-14H2
• InChIKey: WPJSUSAEMWUDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]quinazolin-4-one
• 别名: 3-[2-(1-cyclopentylpiperidin-2-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): -0.16826066
• LogD (pH = 7.4): 0.75997406
• Log P: 3.2918572
• 摩尔折射率: 98.906 cm^3
• 极化性: 37.150246 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.49
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4