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

• ChemBase编号: 389621
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(CC(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)nonc1C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)Cc1nonc1C
• InChI: InChI=1S/C20H27FN4O2/c1-15-19(23-27-22-15)12-20(26)24(2)13-16-6-5-10-25(14-16)11-9-17-7-3-4-8-18(17)21/h3-4,7-8,16H,5-6,9-14H2,1-2H3
• InChIKey: LZICSXBMPUAJDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-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): -0.9467866
• LogD (pH = 7.4): 0.7727159
• Log P: 2.0422692
• 摩尔折射率: 103.3256 cm^3
• 极化性: 38.676174 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: -2.51
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7