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

• ChemBase编号: 785007
• 分子式: C25H24ClN5O
• 平均质量: 445.94396
• 单一同位素质量: 445.16693809
• SMILES: c1(nc(on1)CN1CCN(c2ncc(cc2)Cl)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H24ClN5O/c26-21-11-12-22(27-17-21)31-15-13-30(14-16-31)18-23-28-25(29-32-23)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,24H,13-16,18H2
• InChIKey: XWFFUVMXLNNLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2924695
• LogD (pH = 7.4): 5.6764736
• Log P: 5.6843314
• 摩尔折射率: 128.0696 cm^3
• 极化性: 48.082104 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.77
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6