1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-(oxan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 363475
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N(CC2OCCCC2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C23H32N4O3/c1-16-20-10-9-18(29-3)13-21(20)25-23(24-16)27-11-6-7-17(14-27)22(28)26(2)15-19-8-4-5-12-30-19/h9-10,13,17,19H,4-8,11-12,14-15H2,1-3H3
• InChIKey: DHSIAFUICUPLEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-(oxan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-(oxan-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7373931
• LogD (pH = 7.4): 2.915346
• Log P: 2.9181767
• 摩尔折射率: 116.929 cm^3
• 极化性: 45.84484 Å^3

Provided by Chembridge

• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.43