N-(2,3-dihydro-1H-inden-1-yl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 397081
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NC1CCc2c1cccc2
• InChI: InChI=1S/C26H30N4O/c1-16-14-22-18(3)27-26(29-24(22)15-17(16)2)30-12-10-20(11-13-30)25(31)28-23-9-8-19-6-4-5-7-21(19)23/h4-7,14-15,20,23H,8-13H2,1-3H3,(H,28,31)
• InChIKey: MIDGNRSXVFOMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: false
• Acid pKa: 15.281054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.924115
• LogD (pH = 7.4): 5.125347
• Log P: 5.128647
• 摩尔折射率: 125.1432 cm^3
• 极化性: 48.419193 Å^3
• 极化表面积: 58.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -7.68
• 极化表面积: 58.12 Å^2