{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(6-fluoroquinolin-2-yl)methyl](2-methoxyethyl)amine

• ChemBase编号: 649280
• 分子式: C28H34FN3O
• 平均质量: 447.5874632
• 单一同位素质量: 447.26859094
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2nc3c(cc(cc3)F)cc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccc2c(n1)ccc(c2)F)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H34FN3O/c1-33-14-13-31(20-26-10-8-24-15-25(29)9-11-28(24)30-26)18-21-5-4-12-32(19-21)27-16-22-6-2-3-7-23(22)17-27/h2-3,6-11,15,21,27H,4-5,12-14,16-20H2,1H3
• InChIKey: MLPFOLUBYOWWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(6-fluoroquinolin-2-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(6-fluoroquinolin-2-yl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-[(6-fluoro-2-quinolinyl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24049544
• LogD (pH = 7.4): 2.217891
• Log P: 4.891249
• 摩尔折射率: 131.7774 cm^3
• 极化性: 52.28824 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.41
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7