2-(dimethyl-1,2-oxazol-4-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 526188
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(N2CCN(Cc3ccncc3)CC2)C(=O)O)c(onc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)noc1C)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H22N4O3/c1-12-15(13(2)24-19-12)16(17(22)23)21-9-7-20(8-10-21)11-14-3-5-18-6-4-14/h3-6,16H,7-11H2,1-2H3,(H,22,23)
• InChIKey: BJXLUHFRNBOFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl)[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.1257133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9106373
• LogD (pH = 7.4): -2.290732
• Log P: -1.9209176
• 摩尔折射率: 90.1196 cm^3
• 极化性: 34.278515 Å^3
• 极化表面积: 82.7 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: 7
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.32
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5