4-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2,6-dimethylphenol

• ChemBase编号: 733463
• 分子式: C24H33FN2O
• 平均质量: 384.5300232
• 单一同位素质量: 384.25769191
• SMILES: c1(c(cc(cc1C)CN(CC1CN(CCc2c(F)cccc2)CCC1)C)C)O
• Canonical SMILES: CN(Cc1cc(C)c(c(c1)C)O)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C24H33FN2O/c1-18-13-21(14-19(2)24(18)28)16-26(3)15-20-7-6-11-27(17-20)12-10-22-8-4-5-9-23(22)25/h4-5,8-9,13-14,20,28H,6-7,10-12,15-17H2,1-3H3
• InChIKey: PTWMSQHPLDQMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2,6-dimethylphenol
• IUPAC传统名: 4-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2,6-dimethylphenol
• 别名: 4-{[({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.380006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06448228
• LogD (pH = 7.4): 2.651401
• Log P: 4.8818545
• 摩尔折射率: 116.4183 cm^3
• 极化性: 44.37774 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: 4.95
• LOG S: -4.98
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7