1-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-4-ethylpiperazine

• ChemBase编号: 505704
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(nc(on1)CN1CCC(N2CCN(CC2)CC)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H35N5O/c1-2-30-17-19-32(20-18-30)24-13-15-31(16-14-24)21-25-28-27(29-33-25)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,24,26H,2,13-21H2,1H3
• InChIKey: NXSGNWBELSAAAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10949959
• LogD (pH = 7.4): 2.6567504
• Log P: 4.1152186
• 摩尔折射率: 134.8094 cm^3
• 极化性: 51.614937 Å^3
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.43
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6