N-(2,3-dihydro-1H-inden-1-yl)-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 341797
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)NC1CCc2c1cccc2
• InChI: InChI=1S/C25H28N4O/c1-16-7-9-23-21(15-16)17(2)26-25(28-23)29-13-11-19(12-14-29)24(30)27-22-10-8-18-5-3-4-6-20(18)22/h3-7,9,15,19,22H,8,10-14H2,1-2H3,(H,27,30)
• InChIKey: FUICTQSUYUKOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.279705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5614333
• LogD (pH = 7.4): 4.614504
• Log P: 4.6152253
• 摩尔折射率: 120.102 cm^3
• 极化性: 46.655373 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 4.21
• LOG S: -7.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3