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

• ChemBase编号: 513096
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)NCC)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CCNC(=O)C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-4-22-20(27)16(3)25-13-10-17(11-14-25)26-19(9-12-23-26)24-21(28)18-8-6-5-7-15(18)2/h5-9,12,16-17H,4,10-11,13-14H2,1-3H3,(H,22,27)(H,24,28)
• InChIKey: ANTNIORPDNASBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.23675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2044884
• LogD (pH = 7.4): 1.4903916
• Log P: 1.9427981
• 摩尔折射率: 122.2865 cm^3
• 极化性: 41.855385 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: 2.56
• LOG S: -4.18
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6