N-benzyl-1-(4,7-dimethylquinazolin-2-yl)-N-(2-hydroxyethyl)piperidine-3-carboxamide

• ChemBase编号: 396925
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N(Cc2ccccc2)CCO)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)Cc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-18-10-11-22-19(2)26-25(27-23(22)15-18)29-12-6-9-21(17-29)24(31)28(13-14-30)16-20-7-4-3-5-8-20/h3-5,7-8,10-11,15,21,30H,6,9,12-14,16-17H2,1-2H3
• InChIKey: ARXVVLDNEXOCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(4,7-dimethylquinazolin-2-yl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(4,7-dimethylquinazolin-2-yl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
• 别名: N-benzyl-1-(4,7-dimethyl-2-quinazolinyl)-N-(2-hydroxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5981
• LogD (pH = 7.4): 3.7579978
• Log P: 3.7604828
• 摩尔折射率: 123.5562 cm^3
• 极化性: 47.98877 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.11
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6