N-(1-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

• ChemBase编号: 597165
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N(C)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(N(C)C)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C20H27N5O2/c1-15-6-4-5-7-17(15)20(27)22-18-8-11-21-25(18)16-9-12-24(13-10-16)14-19(26)23(2)3/h4-8,11,16H,9-10,12-14H2,1-3H3,(H,22,27)
• InChIKey: YCWHAHAOCZHRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide
• IUPAC传统名: N-(2-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methylbenzamide
• 别名: N-(1-{1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8023647
• LogD (pH = 7.4): 0.8558815
• Log P: 1.2409021
• 摩尔折射率: 117.9407 cm^3
• 极化性: 40.01571 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.15
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5