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

• ChemBase编号: 492088
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: N1(CCc2ccc(F)cc2)CCC(CN(Cc2ccc(cc2)OCCO)C)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C24H33FN2O2/c1-26(18-21-4-8-24(9-5-21)29-17-16-28)19-22-11-14-27(15-12-22)13-10-20-2-6-23(25)7-3-20/h2-9,22,28H,10-19H2,1H3
• InChIKey: LAAZEEYATJBXSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7793188
• LogD (pH = 7.4): 0.010776307
• Log P: 3.7101123
• 摩尔折射率: 117.2093 cm^3
• 极化性: 45.210712 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 3.77
• LOG S: -3.46
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10