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

• ChemBase编号: 755745
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C1CN(C2CCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H28N4O2/c26-20(15-6-5-13-25(14-15)16-7-1-2-8-16)22-12-11-19-23-18-10-4-3-9-17(18)21(27)24-19/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,22,26)(H,23,24,27)
• InChIKey: GMTPMGHYVQZFIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 9.712969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5718621
• LogD (pH = 7.4): -0.77012414
• Log P: 1.2391353
• 摩尔折射率: 106.8783 cm^3
• 极化性: 40.200016 Å^3

Provided by Chembridge

• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.49