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

• ChemBase编号: 379143
• 分子式: C21H21ClFN3O2
• 平均质量: 401.8617432
• 单一同位素质量: 401.13063283
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21ClFN3O2/c22-16-4-7-19-24-18(12-26(19)11-16)20(28)25-9-1-8-21(13-25,14-27)10-15-2-5-17(23)6-3-15/h2-7,11-12,27H,1,8-10,13-14H2
• InChIKey: IKEZRMISIIZANL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.54
• LOG S: -5.26
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 106.9398 cm^3
• 极化性: 40.088493 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
• Acid pKa: 15.059615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0768595
• LogD (pH = 7.4): 3.0810266
• Log P: 3.08108