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

• ChemBase编号: 404624
• 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(Cc2ccc(cc2)OCCO)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccc(cc1)OCCO)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H35FN2O3/c1-30-16-14-28(18-21-6-8-24(9-7-21)31-17-15-29)19-22-10-12-27(13-11-22)20-23-4-2-3-5-25(23)26/h2-9,22,29H,10-20H2,1H3
• InChIKey: JAOJVSNSCDWCCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6977851
• LogD (pH = 7.4): 0.41922373
• Log P: 3.3744757
• 摩尔折射率: 123.4978 cm^3
• 极化性: 47.81738 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -2.26
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11