1-(2-methoxyethyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 509653
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc3c(c(n2)C)CCCC3)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H30N4O3/c1-14-16-5-3-4-6-17(16)23-18(22-14)9-10-21-20(26)15-7-8-19(25)24(13-15)11-12-27-2/h15H,3-13H2,1-2H3,(H,21,26)
• InChIKey: FELCUGATTFTIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.426867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78316444
• LogD (pH = 7.4): 0.78350264
• Log P: 0.78350693
• 摩尔折射率: 102.7408 cm^3
• 极化性: 39.452484 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 0.95
• LOG S: -3.23
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6