1-(7-methoxy-4-methylquinazolin-2-yl)-N-(2-methoxyethyl)-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 378539
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N(C(C)C)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC)C(C)C
• InChI: InChI=1S/C22H32N4O3/c1-15(2)26(11-12-28-4)21(27)17-7-6-10-25(14-17)22-23-16(3)19-9-8-18(29-5)13-20(19)24-22/h8-9,13,15,17H,6-7,10-12,14H2,1-5H3
• InChIKey: RUBJBJHCWILRNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-(2-methoxyethyl)-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-isopropyl-1-(7-methoxy-4-methylquinazolin-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: N-isopropyl-N-(2-methoxyethyl)-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6006427
• LogD (pH = 7.4): 2.7785957
• Log P: 2.7814264
• 摩尔折射率: 114.2842 cm^3
• 极化性: 44.731842 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.05
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4