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

• ChemBase编号: 390340
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NC23CC4CC(C2)CC(C3)C4)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C27H36N4O/c1-16-8-23-18(3)28-26(29-24(23)9-17(16)2)31-6-4-22(5-7-31)25(32)30-27-13-19-10-20(14-27)12-21(11-19)15-27/h8-9,19-22H,4-7,10-15H2,1-3H3,(H,30,32)
• InChIKey: NAGAWZJPQHIPHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4275675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7468233
• LogD (pH = 7.4): 4.948056
• Log P: 4.951356
• 摩尔折射率: 128.5666 cm^3
• 极化性: 50.24823 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: 4.88
• LOG S: -7.75
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3