1-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 501994
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C24H26FN3O2/c25-21-10-4-8-19(14-21)15-23-26-24(30-27-23)17-28-13-5-9-20(16-28)22(29)12-11-18-6-2-1-3-7-18/h1-4,6-8,10,14,20H,5,9,11-13,15-17H2
• InChIKey: VPDVAGFIQYDYBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.330616
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.168968
• LogD (pH = 7.4): 5.160059
• Log P: 5.2118497
• 摩尔折射率: 115.2084 cm^3
• 极化性: 43.482304 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.67
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8