N-(3-chloro-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 559031
• 分子式: C16H18ClFN4O2
• 平均质量: 352.7911232
• 单一同位素质量: 352.11023174
• SMILES: C(=O)(N1CCC(Cc2nc(on2)C)CC1)Nc1c(c(Cl)ccc1)F
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)Nc1cccc(c1F)Cl
• InChI: InChI=1S/C16H18ClFN4O2/c1-10-19-14(21-24-10)9-11-5-7-22(8-6-11)16(23)20-13-4-2-3-12(17)15(13)18/h2-4,11H,5-9H2,1H3,(H,20,23)
• InChIKey: PQMAFMRHBSJKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide
• 别名: N-(3-chloro-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.309975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1651459
• LogD (pH = 7.4): 3.165095
• Log P: 3.1651468
• 摩尔折射率: 90.4648 cm^3
• 极化性: 32.93137 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.75
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3