1-{2-[({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]ethyl}piperidin-4-ol

• ChemBase编号: 855420
• 分子式: C22H32ClN5O3
• 平均质量: 449.97418
• 单一同位素质量: 449.21936759
• SMILES: c1(nc2n(c1CNCCN1CCC(CC1)O)cc(cc2)Cl)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC1CCN(CC1)CCNCc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H32ClN5O3/c1-15-12-27(13-16(2)31-15)22(30)21-19(28-14-17(23)3-4-20(28)25-21)11-24-7-10-26-8-5-18(29)6-9-26/h3-4,14-16,18,24,29H,5-13H2,1-2H3/t15-,16+
• InChIKey: UJCSGKGTLPIVAB-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.359744
• LogD (pH = 7.4): -0.6160978
• Log P: 0.47714052
• 摩尔折射率: 122.022 cm^3
• 极化性: 46.72831 Å^3
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.8
• LOG S: -3.24
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 6