2-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-N-(3-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 698502
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1c(onc1CC1CCN(CC(=O)Nc2c(c(F)ccc2)C)CC1)C1CC1
• Canonical SMILES: O=C(Nc1cccc(c1C)F)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C20H25FN4O2/c1-13-16(21)3-2-4-17(13)22-19(26)12-25-9-7-14(8-10-25)11-18-23-20(27-24-18)15-5-6-15/h2-4,14-15H,5-12H2,1H3,(H,22,26)
• InChIKey: BMLFFCPOSFDGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-N-(3-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-N-(3-fluoro-2-methylphenyl)acetamide
• 别名: 2-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-N-(3-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.178473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1198514
• LogD (pH = 7.4): 3.3933654
• Log P: 3.5056443
• 摩尔折射率: 103.0593 cm^3
• 极化性: 37.868916 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6