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

• ChemBase编号: 316864
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(nc(on1)CN1CCN(CC1)C1CCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C1CCC(C1)N1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)25-26-23(30-27-25)19-28-15-17-29(18-16-28)22-13-7-8-14-22/h1-6,9-12,22,24H,7-8,13-19H2
• InChIKey: HEXFZVANWOGHHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1021314
• LogD (pH = 7.4): 3.8820858
• Log P: 5.0075336
• 摩尔折射率: 121.0229 cm^3
• 极化性: 46.401474 Å^3
• 极化表面积: 45.4 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: 4.46
• LOG S: -3.6
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6