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

• ChemBase编号: 588775
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)Cc1onc(n1)COc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-22(12-11-19-7-3-1-4-8-19)20-13-15-27(16-14-20)17-24-25-23(26-30-24)18-29-21-9-5-2-6-10-21/h1-10,20,22,28H,11-18H2
• InChIKey: KIVWYULYTBBGHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.935266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9607012
• LogD (pH = 7.4): 4.0711756
• Log P: 4.142868
• 摩尔折射率: 117.3114 cm^3
• 极化性: 45.05317 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.48
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 9