1-ethyl-3-methyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 792946
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C1(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H26N4O2/c1-3-23-12-6-10-19(2,13-23)18(25)20-11-9-16-21-15-8-5-4-7-14(15)17(24)22-16/h4-5,7-8H,3,6,9-13H2,1-2H3,(H,20,25)(H,21,22,24)
• InChIKey: JXLAOAVUMODFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-ethyl-3-methyl-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.131535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9712517
• LogD (pH = 7.4): -0.8526206
• Log P: 0.98085773
• 摩尔折射率: 99.7147 cm^3
• 极化性: 37.246147 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.46
• LOG S: -2.94
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5