N-[2-(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 360191
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCCCC1CCNC(=O)C
• InChI: InChI=1S/C21H30N4O3/c1-15(26)22-10-9-17-6-4-5-11-25(17)14-16-13-23-24-21(16)19-8-7-18(27-2)12-20(19)28-3/h7-8,12-13,17H,4-6,9-11,14H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: WUAYRCCYALLVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.290438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1042225
• LogD (pH = 7.4): 0.5979872
• Log P: 1.9285154
• 摩尔折射率: 110.0499 cm^3
• 极化性: 43.53986 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.64
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6