2-(4-fluorophenyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(piperidin-1-yl)acetamide

• ChemBase编号: 790305
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nnc(o1)C)CN(C(=O)C(N1CCCCC1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N(Cc1nnc(o1)C)C)N1CCCCC1
• InChI: InChI=1S/C18H23FN4O2/c1-13-20-21-16(25-13)12-22(2)18(24)17(23-10-4-3-5-11-23)14-6-8-15(19)9-7-14/h6-9,17H,3-5,10-12H2,1-2H3
• InChIKey: VKSFUTBKLNSLCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15093234
• LogD (pH = 7.4): 1.0485786
• Log P: 1.1402038
• 摩尔折射率: 93.7105 cm^3
• 极化性: 35.074787 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5