1-(4,7-dimethylquinazolin-2-yl)-N-methyl-N-[2-(oxan-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 440907
• 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)ccc(c2)C)N1CC(C(=O)N(CCC2OCCCC2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C24H34N4O2/c1-17-9-10-21-18(2)25-24(26-22(21)15-17)28-12-6-7-19(16-28)23(29)27(3)13-11-20-8-4-5-14-30-20/h9-10,15,19-20H,4-8,11-14,16H2,1-3H3
• InChIKey: CVJXUUIJPPOSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-methyl-N-[2-(oxan-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-methyl-N-[2-(oxan-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4868462
• LogD (pH = 7.4): 3.646744
• Log P: 3.649229
• 摩尔折射率: 120.3724 cm^3
• 极化性: 46.939526 Å^3

Provided by Chembridge

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.7