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

• ChemBase编号: 490921
• 分子式: C22H32ClN5O2
• 平均质量: 433.97478
• 单一同位素质量: 433.22445297
• SMILES: c1(nc2n(c1CNCCN1CCCCC1)cc(cc2)Cl)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(c1CNCCN1CCCCC1)cc(cc2)Cl
• InChI: InChI=1S/C22H32ClN5O2/c1-16-13-27(14-17(2)30-16)22(29)21-19(28-15-18(23)6-7-20(28)25-21)12-24-8-11-26-9-4-3-5-10-26/h6-7,15-17,24H,3-5,8-14H2,1-2H3/t16-,17+
• InChIKey: UGZPJKCKMUKMQD-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0502309
• LogD (pH = 7.4): 0.6724196
• Log P: 2.009447
• 摩尔折射率: 120.4397 cm^3
• 极化性: 46.084244 Å^3
• 极化表面积: 62.11 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: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.7
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6