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

• ChemBase编号: 721416
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(noc1C)C1CCN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-22-20(23-27-15)17-6-10-24(11-7-17)13-16-4-5-19(26-2)18(12-16)14-25-9-3-8-21-25/h3-5,8-9,12,17H,6-7,10-11,13-14H2,1-2H3
• InChIKey: OOBSXJQNBAVSPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.058369085
• LogD (pH = 7.4): 1.8335669
• Log P: 2.5361495
• 摩尔折射率: 116.0573 cm^3
• 极化性: 39.245632 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.96
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6