3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)methyl]piperidin-2-one

• ChemBase编号: 440837
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCc1c2n(nc1)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1cnn2c1cccc2
• InChI: InChI=1S/C22H26N4O3/c1-29-19-7-4-6-17(12-19)15-25-10-5-9-22(28,21(25)27)16-23-13-18-14-24-26-11-3-2-8-20(18)26/h2-4,6-8,11-12,14,23,28H,5,9-10,13,15-16H2,1H3
• InChIKey: OUEOGCKULJDBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-{[(pyrazolo[1,5-a]pyridin-3-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9272112
• LogD (pH = 7.4): 0.7876141
• Log P: 1.7503362
• 摩尔折射率: 121.5452 cm^3
• 极化性: 43.411373 Å^3
• 极化表面积: 79.1 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.53
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7