4-{5-[(4-propylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid

• ChemBase编号: 629510
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1CN1CCN(CC1)CCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCCN1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-2-7-20-8-10-21(11-9-20)12-15-18-16(19-24-15)13-3-5-14(6-4-13)17(22)23/h3-6H,2,7-12H2,1H3,(H,22,23)
• InChIKey: RYNQXSWCQUXDBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4406778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43335918
• LogD (pH = 7.4): -0.4903396
• Log P: -0.43130413
• 摩尔折射率: 102.5338 cm^3
• 极化性: 35.10557 Å^3
• 极化表面积: 82.7 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: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.26
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6