N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 316619
• 分子式: C20H24F2N4O3
• 平均质量: 406.4263664
• 单一同位素质量: 406.18164709
• SMILES: c1(CC(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)nonc1C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C20H24F2N4O3/c1-13-18(25-29-24-13)10-20(28)26-8-2-3-14(12-26)5-7-19(27)23-11-15-4-6-16(21)17(22)9-15/h4,6,9,14H,2-3,5,7-8,10-12H2,1H3,(H,23,27)
• InChIKey: MTLGDRNTLPPLMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.877161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5683143
• LogD (pH = 7.4): 1.5683142
• Log P: 1.5683143
• 摩尔折射率: 102.8166 cm^3
• 极化性: 38.24995 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 2.95
• LOG S: -4.33
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7