(3S,4S)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase编号: 342165
• 分子式: C19H17ClFN3O2
• 平均质量: 373.8085832
• 单一同位素质量: 373.0993327
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C19H17ClFN3O2/c20-13-3-6-18-22-16(10-24(18)9-13)19(26)23-8-7-15(17(25)11-23)12-1-4-14(21)5-2-12/h1-6,9-10,15,17,25H,7-8,11H2/t15-,17+/m0/s1
• InChIKey: KNNUWBVNTPEQHZ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.472293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4601598
• LogD (pH = 7.4): 2.4643247
• Log P: 2.464378
• 摩尔折射率: 97.5275 cm^3
• 极化性: 36.426575 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.12
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2