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

• ChemBase编号: 537875
• 分子式: C25H35FN2O3
• 平均质量: 430.5554032
• 单一同位素质量: 430.26317121
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2cc(c(cc2)O)OCC)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccc(c(c1)OCC)O)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H35FN2O3/c1-3-31-25-16-21(8-9-24(25)29)18-28(14-15-30-2)17-20-10-12-27(13-11-20)19-22-6-4-5-7-23(22)26/h4-9,16,20,29H,3,10-15,17-19H2,1-2H3
• InChIKey: BTZNVKVVMKIZTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.101493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8892422
• LogD (pH = 7.4): 1.3539283
• Log P: 3.6605346
• 摩尔折射率: 123.935 cm^3
• 极化性: 47.803303 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -3.35
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8