1-{1-[1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 753431
• 分子式: C19H25ClN6O
• 平均质量: 388.8944
• 单一同位素质量: 388.17783713
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN1CCC(n2nnc(c2)CC(O)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)Cc1c(C)nc2n1cc(Cl)cc2)O
• InChI: InChI=1S/C19H25ClN6O/c1-13(27)9-16-11-26(23-22-16)17-5-7-24(8-6-17)12-18-14(2)21-19-4-3-15(20)10-25(18)19/h3-4,10-11,13,17,27H,5-9,12H2,1-2H3
• InChIKey: KCQRJDLWBHCAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 1-{1-[1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 1-(1-{1-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanol

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.53
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.0544631
• LogD (pH = 7.4): 0.78482854
• Log P: 1.1809387
• 摩尔折射率: 117.9462 cm^3
• 极化性: 40.309 Å^3
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.265015
• 质子受体: 5