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

• ChemBase编号: 761289
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c2n(cc1CNCC1(C(=O)N(Cc3cc(OC)ccc3)CCC1)O)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H26N4O3/c1-29-19-7-4-6-17(12-19)14-26-11-5-9-22(28,21(26)27)16-23-13-18-15-25-10-3-2-8-20(25)24-18/h2-4,6-8,10,12,15,23,28H,5,9,11,13-14,16H2,1H3
• InChIKey: YBXZHIRWWFUHCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0539299
• LogD (pH = 7.4): 0.6220911
• Log P: 1.0881745
• 摩尔折射率: 110.9815 cm^3
• 极化性: 42.751644 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: 1.38
• LOG S: -3.25
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7