4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase编号: 864856
• 分子式: C22H29FN2O
• 平均质量: 356.4768632
• 单一同位素质量: 356.22639178
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(Cc2ccc(cc2)O)C)CC1
• Canonical SMILES: CN(Cc1ccc(cc1)O)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H29FN2O/c1-24(16-19-5-7-22(26)8-6-19)17-20-10-13-25(14-11-20)12-9-18-3-2-4-21(23)15-18/h2-8,15,20,26H,9-14,16-17H2,1H3
• InChIKey: SZWPSZNTHGXOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• 别名: 4-{[({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.185399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2522275
• LogD (pH = 7.4): 0.6120842
• Log P: 3.347144
• 摩尔折射率: 106.4347 cm^3
• 极化性: 40.84306 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -3.57
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7