2-(1-methyl-1H-imidazol-2-yl)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 564799
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C22H29N5O3/c1-26-10-8-23-22(26)17-7-5-6-9-27(17)14-16-13-24-25-20(16)15-11-18(28-2)21(30-4)19(12-15)29-3/h8,10-13,17H,5-7,9,14H2,1-4H3,(H,24,25)
• InChIKey: JGSGHOOJNRUFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.443574
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1784011
• LogD (pH = 7.4): 2.5502126
• Log P: 2.7440565
• 摩尔折射率: 116.1203 cm^3
• 极化性: 45.64906 Å^3
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.33
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 4