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

• ChemBase编号: 506889
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(c2nccs2)CCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCCC1c1nccs1
• InChI: InChI=1S/C21H26N4O3S/c1-26-17-10-14(11-18(27-2)20(17)28-3)19-15(12-23-24-19)13-25-8-5-4-6-16(25)21-22-7-9-29-21/h7,9-12,16H,4-6,8,13H2,1-3H3,(H,23,24)
• InChIKey: PBVAEQHBPDSUIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6391503
• LogD (pH = 7.4): 3.1020973
• Log P: 3.2976432
• 摩尔折射率: 113.4772 cm^3
• 极化性: 44.85132 Å^3
• 极化表面积: 72.5 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: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.07
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4