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

• ChemBase编号: 434518
• 分子式: C22H29ClN4O4
• 平均质量: 448.94306
• 单一同位素质量: 448.18773311
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCC(C(=O)OC)CC1)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H29ClN4O4/c1-14-10-26(11-15(2)31-14)21(28)20-18(27-12-17(23)4-5-19(27)24-20)13-25-8-6-16(7-9-25)22(29)30-3/h4-5,12,14-16H,6-11,13H2,1-3H3/t14-,15+
• InChIKey: UJXZYJKULYVDQP-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.705316
• LogD (pH = 7.4): 1.6913958
• Log P: 1.7424891
• 摩尔折射率: 118.7243 cm^3
• 极化性: 45.380642 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.67
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4