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

• ChemBase编号: 655102
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H28N4O3/c1-28-20-11-17(12-21(29-2)23(20)30-3)22-18(14-25-26-22)15-27-10-5-4-8-19(27)16-7-6-9-24-13-16/h6-7,9,11-14,19H,4-5,8,10,15H2,1-3H3,(H,25,26)
• InChIKey: PCXIFDHTXODMFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.52848613
• LogD (pH = 7.4): 2.3025799
• Log P: 3.1958222
• 摩尔折射率: 116.7098 cm^3
• 极化性: 46.180283 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: 2.59
• LOG S: -2.88
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4