4-[2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 575797
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H25N3O2/c1-16-5-4-13-24-15-20(23-21(16)24)22(27)25-14-3-2-6-18(25)10-7-17-8-11-19(26)12-9-17/h4-5,8-9,11-13,15,18,26H,2-3,6-7,10,14H2,1H3
• InChIKey: PVUQXIKTXAYSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 4-[2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)ethyl]phenol
• 别名: 4-(2-{1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-2-yl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0130363
• LogD (pH = 7.4): 4.01761
• Log P: 4.0210843
• 摩尔折射率: 107.2391 cm^3
• 极化性: 40.249462 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.26
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4