(2R,6S)-4-[6-chloro-3-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 540630
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCCCC1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CN1CCCCC1)cc(cc2)Cl
• InChI: InChI=1S/C20H27ClN4O2/c1-14-10-24(11-15(2)27-14)20(26)19-17(13-23-8-4-3-5-9-23)25-12-16(21)6-7-18(25)22-19/h6-7,12,14-15H,3-5,8-11,13H2,1-2H3/t14-,15+
• InChIKey: PRWZEPFJGKQGQN-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[6-chloro-3-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[6-chloro-3-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-2,6-dimethylmorpholine
• 别名: 6-chloro-2-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-3-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76065093
• LogD (pH = 7.4): 2.1948493
• Log P: 2.3738506
• 摩尔折射率: 107.7153 cm^3
• 极化性: 40.88175 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.42
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3