4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 707496
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(N2CC(C(=O)NCc3ncccc3)NCC2)onc1c1ccccc1
• Canonical SMILES: O=C(C1NCCN(C1)c1onc(n1)c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C19H20N6O2/c26-18(22-12-15-8-4-5-9-20-15)16-13-25(11-10-21-16)19-23-17(24-27-19)14-6-2-1-3-7-14/h1-9,16,21H,10-13H2,(H,22,26)
• InChIKey: GAXGQLCUPQKISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.09366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6056933
• LogD (pH = 7.4): 2.0668404
• Log P: 2.252334
• 摩尔折射率: 111.2248 cm^3
• 极化性: 38.602448 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.31
• LOG S: -2.13
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 5