N-[(1-hydroxycyclohexyl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 488671
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCC2(O)CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C24H34N4O2/c1-16-13-20-18(3)26-23(27-21(20)14-17(16)2)28-11-7-19(8-12-28)22(29)25-15-24(30)9-5-4-6-10-24/h13-14,19,30H,4-12,15H2,1-3H3,(H,25,29)
• InChIKey: NFLQZSFZAHLIBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.688355
• LogD (pH = 7.4): 3.8895872
• Log P: 3.8928866
• 摩尔折射率: 120.1459 cm^3
• 极化性: 46.786522 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 3.91
• LOG S: -6.57
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4