{4-[(3-methoxyphenyl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl}methanol

• ChemBase编号: 748165
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cnn2c1cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H25N3O3/c1-28-18-6-4-5-17(13-18)14-22(16-26)8-11-24(12-9-22)21(27)19-15-23-25-10-3-2-7-20(19)25/h2-7,10,13,15,26H,8-9,11-12,14,16H2,1H3
• InChIKey: PLOWYSYNGHAGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl}methanol
• 别名: [4-(3-methoxybenzyl)-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3785274
• LogD (pH = 7.4): 2.378538
• Log P: 2.378538
• 摩尔折射率: 118.9493 cm^3
• 极化性: 41.60506 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.48
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5