1-(4-{[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 597687
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)C)CCN(C[C@@H]2O[C@H](Cc3cc4c(nccc4)cc3)CC2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H27N3O2/c1-16(25)24-11-9-23(10-12-24)15-20-6-5-19(26-20)14-17-4-7-21-18(13-17)3-2-8-22-21/h2-4,7-8,13,19-20H,5-6,9-12,14-15H2,1H3/t19-,20+/m0/s1
• InChIKey: ROCLPUIVFXEJMV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl}piperazin-1-yl)ethanone
• 别名: 6-({(2S*,5R*)-5-[(4-acetylpiperazin-1-yl)methyl]tetrahydrofuran-2-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2702638
• LogD (pH = 7.4): 1.7385108
• Log P: 1.9133284
• 摩尔折射率: 101.5232 cm^3
• 极化性: 40.945187 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4