3-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide

• ChemBase编号: 421517
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C23H34N4O2/c1-17-4-5-18(2)21(14-17)23-20(15-25-26-23)16-27-11-8-19(9-12-27)6-7-22(28)24-10-13-29-3/h4-5,14-15,19H,6-13,16H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: HSCGNJAJCLHKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• 别名: 3-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.471356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.090982206
• LogD (pH = 7.4): 1.6155453
• Log P: 3.3547838
• 摩尔折射率: 118.4551 cm^3
• 极化性: 46.420532 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.6
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8