N-ethyl-N-(2-hydroxyethyl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 334388
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N(CCO)CC)CC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)OC)CC
• InChI: InChI=1S/C20H28N4O3/c1-4-23(11-12-25)19(26)15-7-9-24(10-8-15)20-21-14(2)17-6-5-16(27-3)13-18(17)22-20/h5-6,13,15,25H,4,7-12H2,1-3H3
• InChIKey: KCPZVPFFESKXKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3825368
• LogD (pH = 7.4): 1.5629387
• Log P: 1.5658175
• 摩尔折射率: 105.2682 cm^3
• 极化性: 40.976482 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.64
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4