(3S,4S)-1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 607508
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1C[C@@H]([C@H](CC1)O)O)C(=O)N1CCOCC1
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O4/c1-13-3-2-5-23-14(11-21-6-4-15(24)16(25)12-21)17(20-18(13)23)19(26)22-7-9-27-10-8-22/h2-3,5,15-16,24-25H,4,6-12H2,1H3/t15-,16-/m0/s1
• InChIKey: OPRJESSTAVLMRU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[8-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.659085
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2545109
• LogD (pH = 7.4): -0.9099749
• Log P: -0.77252406
• 摩尔折射率: 101.7935 cm^3
• 极化性: 38.358356 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.95
• LOG S: -1.57
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3