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

• ChemBase编号: 461030
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C24H33N5O3/c1-17-25-9-12-28(17)11-8-20-7-5-6-10-29(20)16-19-15-26-27-23(19)18-13-21(30-2)24(32-4)22(14-18)31-3/h9,12-15,20H,5-8,10-11,16H2,1-4H3,(H,26,27)
• InChIKey: GWAOYTHVBQTDQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2999954
• LogD (pH = 7.4): 0.88326067
• Log P: 2.778973
• 摩尔折射率: 125.5007 cm^3
• 极化性: 49.258453 Å^3
• 极化表面积: 77.43 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: 7
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.18
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 6