N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 555955
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(NC(=O)c2ccc(CN3C(c4nn(cc4)C)CCCC3)cc2)c(onc1C)C
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1Cc1ccc(cc1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C22H27N5O2/c1-15-21(16(2)29-25-15)23-22(28)18-9-7-17(8-10-18)14-27-12-5-4-6-20(27)19-11-13-26(3)24-19/h7-11,13,20H,4-6,12,14H2,1-3H3,(H,23,28)
• InChIKey: RRTGXULYQPLLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl}benzamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-4-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.780427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.170853
• LogD (pH = 7.4): 2.7305682
• Log P: 2.9981318
• 摩尔折射率: 126.1985 cm^3
• 极化性: 42.453247 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.41
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5