N-cycloheptyl-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 417940
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NC2CCCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NC1CCCCCC1
• InChI: InChI=1S/C24H34N4O/c1-16-14-21-18(3)25-24(27-22(21)15-17(16)2)28-12-10-19(11-13-28)23(29)26-20-8-6-4-5-7-9-20/h14-15,19-20H,4-13H2,1-3H3,(H,26,29)
• InChIKey: YMQLJIUYMBPCCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.587121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8992567
• LogD (pH = 7.4): 5.100489
• Log P: 5.103789
• 摩尔折射率: 118.565 cm^3
• 极化性: 46.18357 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.81
• LOG S: -7.03
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3