1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 755076
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(no1)C)C1N(Cc2c(c3c(ccc(c3)C)C)n[nH]c2)CCCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCCC1c1onc(n1)C)C
• InChI: InChI=1S/C20H25N5O/c1-13-7-8-14(2)17(10-13)19-16(11-21-23-19)12-25-9-5-4-6-18(25)20-22-15(3)24-26-20/h7-8,10-11,18H,4-6,9,12H2,1-3H3,(H,21,23)
• InChIKey: FZNCFNWOJHCHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.86159
• LogD (pH = 7.4): 4.2803607
• Log P: 4.45069
• 摩尔折射率: 104.2021 cm^3
• 极化性: 39.92236 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: 2.9
• LOG S: -3.22
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4