[1-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase编号: 588219
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C19H25ClN4O2/c20-15-3-4-18-21-17(12-24(18)10-15)19(26)23-7-1-2-16(11-23)22-8-5-14(13-25)6-9-22/h3-4,10,12,14,16,25H,1-2,5-9,11,13H2
• InChIKey: VKCKGXJSVQCKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)piperidin-4-yl]methanol
• 别名: {1'-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5625865
• LogD (pH = 7.4): 0.19194503
• Log P: 1.3103063
• 摩尔折射率: 103.0136 cm^3
• 极化性: 38.978798 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3