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

• ChemBase编号: 855770
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(Cc2cc(c(cc2)O)OCC)C)CC1
• Canonical SMILES: CCOc1cc(ccc1O)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C24H33FN2O2/c1-3-29-24-16-21(7-8-23(24)28)18-26(2)17-20-10-13-27(14-11-20)12-9-19-5-4-6-22(25)15-19/h4-8,15-16,20,28H,3,9-14,17-18H2,1-2H3
• InChIKey: YMYZPPLSNSBBDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.21531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0136585
• LogD (pH = 7.4): 0.97959447
• Log P: 3.912178
• 摩尔折射率: 117.6465 cm^3
• 极化性: 45.196922 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.12
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7