2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}phenol

• ChemBase编号: 427229
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2c(O)cccc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccccc1O)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H31FN2O2/c1-28-15-14-26(18-21-7-3-5-9-23(21)27)16-19-10-12-25(13-11-19)17-20-6-2-4-8-22(20)24/h2-9,19,27H,10-18H2,1H3
• InChIKey: WFBIDYGKMYBYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}phenol
• IUPAC传统名: 2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}phenol
• 别名: 2-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.5996065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1739998
• LogD (pH = 7.4): 0.84568006
• Log P: 2.5602741
• 摩尔折射率: 112.7232 cm^3
• 极化性: 43.44411 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 3.97
• LOG S: -3.1
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8