1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 363178
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2CCN(c3ncccc3C)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C22H23N5O2/c1-15-3-2-10-23-20(15)26-11-13-27(14-12-26)22(28)18-8-4-16(5-9-18)19-24-21(29-25-19)17-6-7-17/h2-5,8-10,17H,6-7,11-14H2,1H3
• InChIKey: LUGNYPYFKBXGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8082762
• LogD (pH = 7.4): 3.9205208
• Log P: 4.0370436
• 摩尔折射率: 122.5433 cm^3
• 极化性: 41.506695 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.78
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4