N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]morpholine-4-carboxamide

• ChemBase编号: 463388
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: C(=O)(Nc1cc(C(=O)N2CCCCC2)ccc1Cl)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Nc1cc(ccc1Cl)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H22ClN3O3/c18-14-5-4-13(16(22)20-6-2-1-3-7-20)12-15(14)19-17(23)21-8-10-24-11-9-21/h4-5,12H,1-3,6-11H2,(H,19,23)
• InChIKey: ALTUXTCOOKMYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]morpholine-4-carboxamide
• IUPAC传统名: N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]morpholine-4-carboxamide
• 别名: N-[2-chloro-5-(piperidin-1-ylcarbonyl)phenyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.892701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8586652
• LogD (pH = 7.4): 1.8586522
• Log P: 1.8586656
• 摩尔折射率: 94.2842 cm^3
• 极化性: 35.09645 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2