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

• ChemBase编号: 623656
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C25H31N3O4/c1-29-22-13-19(14-23(30-2)25(22)31-3)24-20(15-26-27-24)16-28-11-9-21(10-12-28)32-17-18-7-5-4-6-8-18/h4-8,13-15,21H,9-12,16-17H2,1-3H3,(H,26,27)
• InChIKey: NXZMBNKWZKTJGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5538078
• LogD (pH = 7.4): 2.2970138
• Log P: 3.4645476
• 摩尔折射率: 125.53 cm^3
• 极化性: 49.613617 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.7
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6