1-(2-methylphenyl)-4-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-3-yl}piperazine

• ChemBase编号: 680416
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c(noc1C(C)C)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)c1noc(n1)C(C)C
• InChI: InChI=1S/C21H31N5O/c1-16(2)20-22-21(23-27-20)26-10-6-8-18(15-26)24-11-13-25(14-12-24)19-9-5-4-7-17(19)3/h4-5,7,9,16,18H,6,8,10-15H2,1-3H3
• InChIKey: YUOYFLJICDYTCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3582578
• LogD (pH = 7.4): 4.063874
• Log P: 4.5405583
• 摩尔折射率: 111.5109 cm^3
• 极化性: 41.155952 Å^3
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.12
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 4