4-{[3-(acetamidomethyl)piperidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 720162
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(cn(nc1)C)NC(=O)c1ccc(CN2CC(CNC(=O)C)CCC2)cc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(26)21-10-17-4-3-9-25(13-17)12-16-5-7-18(8-6-16)20(27)23-19-11-22-24(2)14-19/h5-8,11,14,17H,3-4,9-10,12-13H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: MCMCOYNNFSJLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(acetamidomethyl)piperidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 4-{[3-(acetamidomethyl)piperidin-1-yl]methyl}-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 4-({3-[(acetylamino)methyl]piperidin-1-yl}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.445551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9509915
• LogD (pH = 7.4): -0.20952953
• Log P: 0.9665693
• 摩尔折射率: 118.5824 cm^3
• 极化性: 40.086025 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.25
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6