2-methyl-N-(1-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 557684
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN2OCCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)CCN1CCCO1
• InChI: InChI=1S/C22H29N5O3/c1-17-5-2-3-6-19(17)22(29)24-20-7-11-23-27(20)18-8-13-25(14-9-18)21(28)10-15-26-12-4-16-30-26/h2-3,5-7,11,18H,4,8-10,12-16H2,1H3,(H,24,29)
• InChIKey: MNVKNILQBKZGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-methyl-N-(2-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: N-(1-{1-[3-(2-isoxazolidinyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9791785
• LogD (pH = 7.4): 0.97941154
• Log P: 0.9794146
• 摩尔折射率: 126.4887 cm^3
• 极化性: 43.754253 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -3.71
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6