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

• ChemBase编号: 639773
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: n1c(noc1CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H27FN4O2/c25-21-9-6-19(7-10-21)16-26-22(30)11-8-18-12-14-29(15-13-18)17-23-27-24(28-31-23)20-4-2-1-3-5-20/h1-7,9-10,18H,8,11-17H2,(H,26,30)
• InChIKey: IQLXRDPETFYKAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.621583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0462742
• LogD (pH = 7.4): 3.7573342
• Log P: 4.2335773
• 摩尔折射率: 129.0608 cm^3
• 极化性: 45.37952 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.94
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8