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

• ChemBase编号: 417275
• 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(Oc2cc(ccc2)C)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C25H31N3O4/c1-17-6-5-7-21(12-17)32-20-8-10-28(11-9-20)16-19-15-26-27-24(19)18-13-22(29-2)25(31-4)23(14-18)30-3/h5-7,12-15,20H,8-11,16H2,1-4H3,(H,26,27)
• InChIKey: MFDHKMOGCCLNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(3-methylphenoxy)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• 别名: 4-(3-methylphenoxy)-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): 1.2811543
• LogD (pH = 7.4): 3.0550847
• Log P: 3.944521
• 摩尔折射率: 125.4673 cm^3
• 极化性: 49.52464 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.71
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5