N-(3-chloro-4-fluorophenyl)-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 327024
• 分子式: C23H24ClFN4O2
• 平均质量: 442.9136632
• 单一同位素质量: 442.15718193
• SMILES: n1c(noc1CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H24ClFN4O2/c24-19-14-18(7-8-20(19)25)26-21(30)9-6-16-10-12-29(13-11-16)15-22-27-23(28-31-22)17-4-2-1-3-5-17/h1-5,7-8,14,16H,6,9-13,15H2,(H,26,30)
• InChIKey: GHRLUEXAYBZHOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9311042
• LogD (pH = 7.4): 4.6421638
• Log P: 5.1184072
• 摩尔折射率: 130.8114 cm^3
• 极化性: 45.449917 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.94
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7