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

• ChemBase编号: 516984
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(CC(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)nonc1C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C20H27FN4O2/c1-15-19(23-27-22-15)13-20(26)24(2)14-17-7-10-25(11-8-17)9-6-16-4-3-5-18(21)12-16/h3-5,12,17H,6-11,13-14H2,1-2H3
• InChIKey: DSHOMCRTQDDSEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9284691
• LogD (pH = 7.4): 0.8098806
• Log P: 2.0007126
• 摩尔折射率: 103.4244 cm^3
• 极化性: 38.67485 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.62
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7