1-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(cyclopropylmethyl)piperazine

• ChemBase编号: 659407
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N2CCN(CC3CC3)CC2)cc1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C22H25N5O/c1-2-4-17(5-3-1)14-20-24-22(28-25-20)19-8-9-21(23-15-19)27-12-10-26(11-13-27)16-18-6-7-18/h1-5,8-9,15,18H,6-7,10-14,16H2
• InChIKey: VXMQNQADRSTRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(cyclopropylmethyl)piperazine
• IUPAC传统名: 1-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(cyclopropylmethyl)piperazine
• 别名: 1-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclopropylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7717556
• LogD (pH = 7.4): 3.5612402
• Log P: 4.33891
• 摩尔折射率: 121.6993 cm^3
• 极化性: 42.114967 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.65
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6