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

• ChemBase编号: 533582
• 分子式: C21H28ClN5O3
• 平均质量: 433.93172
• 单一同位素质量: 433.18806746
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCC(C(=O)N)CC1)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(c1CN1CCC(CC1)C(=O)N)cc(cc2)Cl
• InChI: InChI=1S/C21H28ClN5O3/c1-13-9-26(10-14(2)30-13)21(29)19-17(27-11-16(22)3-4-18(27)24-19)12-25-7-5-15(6-8-25)20(23)28/h3-4,11,13-15H,5-10,12H2,1-2H3,(H2,23,28)/t13-,14+
• InChIKey: LAIWNRRPQAXLTB-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.406999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8197466
• LogD (pH = 7.4): 0.6119868
• Log P: 0.78965235
• 摩尔折射率: 115.7774 cm^3
• 极化性: 43.97524 Å^3
• 极化表面积: 93.17 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: 1
• Log P: 0.53
• LOG S: -2.77
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4