1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]piperidine-4-carboxamide

• ChemBase编号: 593378
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCCOc2cnccc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCCOc1cccnc1
• InChI: InChI=1S/C24H29N5O3/c1-3-31-19-6-7-22-21(15-19)17(2)27-24(28-22)29-12-8-18(9-13-29)23(30)26-11-14-32-20-5-4-10-25-16-20/h4-7,10,15-16,18H,3,8-9,11-14H2,1-2H3,(H,26,30)
• InChIKey: NSFJVLKBOUKZJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]piperidine-4-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(3-pyridinyloxy)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.031093
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3423555
• LogD (pH = 7.4): 2.457032
• Log P: 2.4586205
• 摩尔折射率: 122.4745 cm^3
• 极化性: 47.890095 Å^3
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.42
• LOG S: -6.34
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 6