2-(2-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 668970
• 分子式: C25H35FN2O2
• 平均质量: 414.5560032
• 单一同位素质量: 414.26825659
• SMILES: c1(CN(CC2CN(CCc3cc(F)ccc3)CCC2)CC)c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C25H35FN2O2/c1-2-27(20-23-9-3-4-11-25(23)30-16-15-29)18-22-8-6-13-28(19-22)14-12-21-7-5-10-24(26)17-21/h3-5,7,9-11,17,22,29H,2,6,8,12-16,18-20H2,1H3
• InChIKey: JGHVJTJCBLHBRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenoxy)ethanol
• 别名: 2-(2-{[ethyl({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.04695
• LogD (pH = 7.4): 1.7675902
• Log P: 4.108477
• 摩尔折射率: 121.8591 cm^3
• 极化性: 47.054314 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -3.1
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10