N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 783058
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)nonc1C
• Canonical SMILES: CN(C(=O)c1nonc1C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-14-18(22-26-21-14)19(25)23(2)12-15-6-5-10-24(13-15)11-9-16-7-3-4-8-17(16)20/h3-4,7-8,15H,5-6,9-13H2,1-2H3
• InChIKey: BZBKSDVHWNASST-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,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8043708
• LogD (pH = 7.4): 0.94868
• Log P: 2.062104
• 摩尔折射率: 99.2742 cm^3
• 极化性: 36.64702 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.62
• LOG S: -3.17
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6