(2R,6S)-4-{6-chloro-3-[(4-methoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-2,6-dimethylmorpholine

• ChemBase编号: 671649
• 分子式: C21H29ClN4O3
• 平均质量: 420.93296
• 单一同位素质量: 420.19281849
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCC(CC1)OC)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COC1CCN(CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H29ClN4O3/c1-14-10-25(11-15(2)29-14)21(27)20-18(13-24-8-6-17(28-3)7-9-24)26-12-16(22)4-5-19(26)23-20/h4-5,12,14-15,17H,6-11,13H2,1-3H3/t14-,15+
• InChIKey: ZVAFLARUNJXZGO-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{6-chloro-3-[(4-methoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{6-chloro-3-[(4-methoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-2,6-dimethylmorpholine
• 别名: 6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-3-[(4-methoxy-1-piperidinyl)methyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0944995
• LogD (pH = 7.4): 1.3172922
• Log P: 1.4846704
• 摩尔折射率: 114.0488 cm^3
• 极化性: 43.43498 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.58
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3