1-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 735353
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(onc1CN1CCC(CC1)(C(=O)C)c1ccccc1)C(C)(C)C
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1noc(n1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-15(24)20(16-8-6-5-7-9-16)10-12-23(13-11-20)14-17-21-18(25-22-17)19(2,3)4/h5-9H,10-14H2,1-4H3
• InChIKey: UHCUZXIATMXKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.690945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.914325
• LogD (pH = 7.4): 4.3976054
• Log P: 4.4090724
• 摩尔折射率: 99.3996 cm^3
• 极化性: 37.914635 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.0
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5