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

• ChemBase编号: 567276
• 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)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C23H28N4O3/c1-28-20-12-18(13-21(29-2)23(20)30-3)22-19(14-25-26-22)15-27-10-6-17(7-11-27)16-4-8-24-9-5-16/h4-5,8-9,12-14,17H,6-7,10-11,15H2,1-3H3,(H,25,26)
• InChIKey: NMUKSSGKESQELS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.24
• LOG S: -3.22
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 117.0706 cm^3
• 极化性: 46.1042 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
• Acid pKa: 14.443804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34955645
• LogD (pH = 7.4): 1.4609693
• Log P: 2.8324053