3-[(3R,4S)-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 423090
• 分子式: C21H29FN4O3
• 平均质量: 404.4783632
• 单一同位素质量: 404.22236903
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C21H29FN4O3/c1-15-4-7-26-18(13-15)23-19(20(26)22)21(28)25-6-5-17(16(14-25)3-2-10-27)24-8-11-29-12-9-24/h4,7,13,16-17,27H,2-3,5-6,8-12,14H2,1H3/t16-,17+/m1/s1
• InChIKey: XNTKDCOCTHQXBU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3144057
• LogD (pH = 7.4): 0.3436618
• Log P: 0.7283676
• 摩尔折射率: 109.721 cm^3
• 极化性: 41.093933 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5