N-(3-chloro-4-fluorophenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 822127
• 分子式: C18H25ClFN3O2
• 平均质量: 369.8614032
• 单一同位素质量: 369.16193296
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H25ClFN3O2/c19-16-13-14(4-5-17(16)20)21-18(24)23-7-2-1-3-15(23)6-8-22-9-11-25-12-10-22/h4-5,13,15H,1-3,6-12H2,(H,21,24)
• InChIKey: SNUQWTUJZYOCPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(3-chloro-4-fluorophenyl)-2-[2-(4-morpholinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.380982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2504585
• LogD (pH = 7.4): 2.6702015
• Log P: 2.8417463
• 摩尔折射率: 98.1835 cm^3
• 极化性: 37.13341 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.37
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4