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

• ChemBase编号: 495778
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(noc1C)C1CN(Cc2cc(Cn3nccc3)c(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-22-20(23-27-15)17-5-3-9-24(13-17)12-16-6-7-19(26-2)18(11-16)14-25-10-4-8-21-25/h4,6-8,10-11,17H,3,5,9,12-14H2,1-2H3
• InChIKey: KELLEZPWQJTEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-(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): 0.23089118
• LogD (pH = 7.4): 2.0022368
• Log P: 2.682089
• 摩尔折射率: 115.9033 cm^3
• 极化性: 39.24549 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: 1.37
• LOG S: -2.04
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6