({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 682140
• 分子式: C26H32FN3O
• 平均质量: 421.5501832
• 单一同位素质量: 421.25294088
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2c3c(nccc3)ccc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1cccc2c1cccn2)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H32FN3O/c1-31-17-16-30(19-22-7-4-10-26-24(22)8-5-13-28-26)18-21-11-14-29(15-12-21)20-23-6-2-3-9-25(23)27/h2-10,13,21H,11-12,14-20H2,1H3
• InChIKey: YABXZNVYKZVJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(quinolin-5-ylmethyl)amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxy-N-(5-quinolinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7847965
• LogD (pH = 7.4): 0.9484239
• Log P: 4.379904
• 摩尔折射率: 124.6636 cm^3
• 极化性: 49.49124 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -2.76
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8