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

• ChemBase编号: 750676
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: n1c(noc1CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H27ClN4O2/c1-17-3-2-4-21(15-17)26-22(30)10-5-18-11-13-29(14-12-18)16-23-27-24(28-31-23)19-6-8-20(25)9-7-19/h2-4,6-9,15,18H,5,10-14,16H2,1H3,(H,26,30)
• InChIKey: IPPCUTBJEDDYCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.303815
• LogD (pH = 7.4): 5.0086794
• Log P: 5.4712434
• 摩尔折射率: 135.6362 cm^3
• 极化性: 47.507957 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: 4.82
• LOG S: -6.21
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7