2-(4-cycloheptanecarbonylmorpholin-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 598474
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)C2CCCCCC2)C(CC(=O)NCCNc2cnccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)C1CCCCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C21H32N4O3/c26-20(24-11-10-23-18-8-5-9-22-15-18)14-19-16-28-13-12-25(19)21(27)17-6-3-1-2-4-7-17/h5,8-9,15,17,19,23H,1-4,6-7,10-14,16H2,(H,24,26)
• InChIKey: OVUGISVHATZYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cycloheptanecarbonylmorpholin-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(4-cycloheptanecarbonylmorpholin-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-[4-(cycloheptylcarbonyl)-3-morpholinyl]-N-[2-(3-pyridinylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.666651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7284653
• LogD (pH = 7.4): 0.99957496
• Log P: 1.0049573
• 摩尔折射率: 108.436 cm^3
• 极化性: 41.703304 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.58
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7