6-{[(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}-2-methylquinoline

• ChemBase编号: 780330
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: n1c2c(cc(C[C@H]3O[C@@H](CN4CCN(CC4)CC)CC3)cc2)ccc1C
• Canonical SMILES: CCN1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C22H31N3O/c1-3-24-10-12-25(13-11-24)16-21-8-7-20(26-21)15-18-5-9-22-19(14-18)6-4-17(2)23-22/h4-6,9,14,20-21H,3,7-8,10-13,15-16H2,1-2H3/t20-,21+/m0/s1
• InChIKey: NOZDAODMUFMZAR-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}-2-methylquinoline
• IUPAC传统名: 6-{[(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}-2-methylquinoline
• 别名: 6-({(2S*,5R*)-5-[(4-ethylpiperazin-1-yl)methyl]tetrahydrofuran-2-yl}methyl)-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13163438
• LogD (pH = 7.4): 2.0580125
• Log P: 3.1746123
• 摩尔折射率: 106.5921 cm^3
• 极化性: 43.07857 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.73
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5