4-methoxy-N-(4-{4-[({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 706777
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: n12c(nc(c1)CNC1CCN(c3ccc(NC(=O)c4ccc(cc4)OC)cc3)CC1)cccc2C
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C28H31N5O2/c1-20-4-3-5-27-30-24(19-33(20)27)18-29-22-14-16-32(17-15-22)25-10-8-23(9-11-25)31-28(34)21-6-12-26(35-2)13-7-21/h3-13,19,22,29H,14-18H2,1-2H3,(H,31,34)
• InChIKey: ALNGCSFKHCYQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(4-{4-[({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 4-methoxy-N-(4-{4-[({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]piperidin-1-yl}phenyl)benzamide
• 别名: 4-methoxy-N-[4-(4-{[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.348286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5357486
• LogD (pH = 7.4): 2.1543443
• Log P: 3.4510713
• 摩尔折射率: 141.7582 cm^3
• 极化性: 52.757206 Å^3
• 极化表面积: 70.9 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: 3.96
• LOG S: -6.32
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6