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

• ChemBase编号: 783274
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(c(n2c(n1)cccc2)CN1C[C@@H](O[C@@H](C1)C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H37N5O2/c1-19-16-27(17-20(2)32-19)18-22-24(26-23-10-6-7-11-30(22)23)25(31)29-14-12-28(13-15-29)21-8-4-3-5-9-21/h6-7,10-11,19-21H,3-5,8-9,12-18H2,1-2H3/t19-,20+
• InChIKey: FVWRYJUSWOFDBS-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2,6-dimethylmorpholine
• 别名: 2-[(4-cyclohexyl-1-piperazinyl)carbonyl]-3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]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): -0.67800814
• LogD (pH = 7.4): 1.8910059
• Log P: 2.5658298
• 摩尔折射率: 127.8328 cm^3
• 极化性: 48.989693 Å^3
• 极化表面积: 53.32 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: 3.35
• LOG S: -2.64
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4