1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 636005
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)Cc2onc(c2)C)C(C(=O)NCc2ccncc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cc1onc(c1)C)NCc1ccncc1
• InChI: InChI=1S/C17H21N5O3/c1-12-8-14(25-21-12)9-16(23)22-7-6-19-11-15(22)17(24)20-10-13-2-4-18-5-3-13/h2-5,8,15,19H,6-7,9-11H2,1H3,(H,20,24)
• InChIKey: ZYLOZTHQKSXFGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(3-methyl-5-isoxazolyl)acetyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.450518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9376311
• LogD (pH = 7.4): -1.4234257
• Log P: -1.2551343
• 摩尔折射率: 90.6521 cm^3
• 极化性: 34.764175 Å^3
• 极化表面积: 100.36 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: -1.03
• LOG S: -0.83
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5