1-(4,7-dimethylquinazolin-2-yl)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 449950
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCC2CCOCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCC1CCOCC1
• InChI: InChI=1S/C22H30N4O2/c1-15-3-4-19-16(2)24-22(25-20(19)13-15)26-9-5-18(6-10-26)21(27)23-14-17-7-11-28-12-8-17/h3-4,13,17-18H,5-12,14H2,1-2H3,(H,23,27)
• InChIKey: SWXDAKBUAUAQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.54439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6036403
• LogD (pH = 7.4): 2.7657876
• Log P: 2.7683148
• 摩尔折射率: 111.2021 cm^3
• 极化性: 43.25282 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.02
• LOG S: -5.4
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4