1-(4-{4-[({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol

• ChemBase编号: 397250
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c12n(cc(n1)CNC1CCN(c3ccc(C(=O)N4CC(O)CCC4)cc3)CC1)cccc2C
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C26H33N5O2/c1-19-4-2-12-30-17-22(28-25(19)30)16-27-21-10-14-29(15-11-21)23-8-6-20(7-9-23)26(33)31-13-3-5-24(32)18-31/h2,4,6-9,12,17,21,24,27,32H,3,5,10-11,13-16,18H2,1H3
• InChIKey: MHXQHRIURFMTAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• IUPAC传统名: 1-(4-{4-[({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• 别名: 1-[4-(4-{[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}-1-piperidinyl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.86688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.002751
• LogD (pH = 7.4): 0.6137608
• Log P: 1.9041728
• 摩尔折射率: 132.0283 cm^3
• 极化性: 49.556683 Å^3
• 极化表面积: 73.11 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: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -5.61
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 5