methyl 4-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 581836
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1c(noc1CN1C(CCn2nccc2)CCCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H25N5O3/c1-28-21(27)17-8-6-16(7-9-17)20-23-19(29-24-20)15-25-12-3-2-5-18(25)10-14-26-13-4-11-22-26/h4,6-9,11,13,18H,2-3,5,10,12,14-15H2,1H3
• InChIKey: UUOXBXBCNQFVLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9895338
• LogD (pH = 7.4): 2.7485292
• Log P: 3.369345
• 摩尔折射率: 131.6502 cm^3
• 极化性: 41.99809 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.35
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7