N-[(3R,4R)-3-hydroxy-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 787710
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12nc(cn1ccc(c2)C)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C20H23N5O2/c1-14-5-9-25-12-15(22-19(25)10-14)11-24-8-6-16(18(26)13-24)23-20(27)17-4-2-3-7-21-17/h2-5,7,9-10,12,16,18,26H,6,8,11,13H2,1H3,(H,23,27)/t16-,18-/m1/s1
• InChIKey: GOJZDDJSNIVVCT-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72639835
• LogD (pH = 7.4): 0.53998345
• Log P: 0.65792155
• 摩尔折射率: 103.0624 cm^3
• 极化性: 39.05443 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.17
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 4