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

• ChemBase编号: 459068
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H24ClN3O3/c1-13-10-22(7-6-19(13,25)14-4-8-26-9-5-14)18(24)16-12-23-11-15(20)2-3-17(23)21-16/h2-3,11-14,25H,4-10H2,1H3/t13-,19+/m1/s1
• InChIKey: SRCWELBMJYXDAN-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1861548
• LogD (pH = 7.4): 1.190322
• Log P: 1.1903756
• 摩尔折射率: 100.5648 cm^3
• 极化性: 38.17248 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.91
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2