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

• ChemBase编号: 324850
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N(CCO)CC)CC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2)CC
• InChI: InChI=1S/C19H26N4O2/c1-3-22(12-13-24)18(25)15-8-10-23(11-9-15)19-20-14(2)16-6-4-5-7-17(16)21-19/h4-7,15,24H,3,8-13H2,1-2H3
• InChIKey: TUSYYBJOKDISGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6815236
• LogD (pH = 7.4): 1.7229337
• Log P: 1.7234887
• 摩尔折射率: 98.805 cm^3
• 极化性: 38.46187 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.77
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4