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

• ChemBase编号: 496508
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2c(OC)cccc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccccc1OC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H33FN2O2/c1-28-16-15-27(19-22-8-4-6-10-24(22)29-2)17-20-11-13-26(14-12-20)18-21-7-3-5-9-23(21)25/h3-10,20H,11-19H2,1-2H3
• InChIKey: DGLNSQKUSKHRLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7645056
• LogD (pH = 7.4): 1.6608186
• Log P: 4.0645776
• 摩尔折射率: 117.2055 cm^3
• 极化性: 45.359314 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -2.0
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8