(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol

• ChemBase编号: 589826
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C23H28N4O3/c1-29-19-5-6-20(21(12-19)30-2)22-18(14-25-26-22)15-27-10-7-16(8-11-27)23(28)17-4-3-9-24-13-17/h3-6,9,12-14,16,23,28H,7-8,10-11,15H2,1-2H3,(H,25,26)
• InChIKey: XHGRWGMDONWYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• IUPAC传统名: (1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• 别名: (1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816319
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46159476
• LogD (pH = 7.4): 1.3448793
• Log P: 2.2817879
• 摩尔折射率: 116.6469 cm^3
• 极化性: 46.120987 Å^3
• 极化表面积: 83.5 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: 2
• Log P: 1.21
• LOG S: -3.16
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 5