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

• ChemBase编号: 765055
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(noc1C)C1CN(Cc2c(n3nccc3)c(cc(c2)C)C)CCC1
• Canonical SMILES: Cc1cc(CN2CCCC(C2)c2noc(n2)C)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C20H25N5O/c1-14-10-15(2)19(25-9-5-7-21-25)18(11-14)13-24-8-4-6-17(12-24)20-22-16(3)26-23-20/h5,7,9-11,17H,4,6,8,12-13H2,1-3H3
• InChIKey: ZSCPRVMUUZKHTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7509412
• LogD (pH = 7.4): 2.5017002
• Log P: 3.803522
• 摩尔折射率: 104.3682 cm^3
• 极化性: 39.159992 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 2.71
• LOG S: -3.07
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4