1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 635795
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(onc1c1ccccc1)C1CN(Cc2c(nc[nH]2)C)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-13-16(20-12-19-13)11-23-9-5-8-15(10-23)18-21-17(22-24-18)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,19,20)
• InChIKey: VYWCIGRMTNLFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.055674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47393322
• LogD (pH = 7.4): 1.4924408
• Log P: 2.5435112
• 摩尔折射率: 104.1346 cm^3
• 极化性: 35.65194 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.25
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4