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

• ChemBase编号: 493964
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: c1(CN(CC2CN(CCc3c(F)cccc3)CCC2)C)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(CC1CCCN(C1)CCc1ccccc1F)C)O
• InChI: InChI=1S/C23H31FN2O2/c1-25(17-20-22(27)10-5-11-23(20)28-2)15-18-7-6-13-26(16-18)14-12-19-8-3-4-9-21(19)24/h3-5,8-11,18,27H,6-7,12-17H2,1-2H3
• InChIKey: GVDYIAASCDTDHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.427717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0021386
• LogD (pH = 7.4): 1.884606
• Log P: 3.0112102
• 摩尔折射率: 112.7991 cm^3
• 极化性: 43.354794 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -3.22
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7