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

• ChemBase编号: 446144
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: c1(c(c(OCC)ccc1)O)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CCOc1cccc(c1O)CN(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C24H33FN2O2/c1-3-29-23-8-4-7-21(24(23)28)18-26(2)16-20-6-5-14-27(17-20)15-13-19-9-11-22(25)12-10-19/h4,7-12,20,28H,3,5-6,13-18H2,1-2H3
• InChIKey: KUZICGMPDPCKQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.577189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1034422
• LogD (pH = 7.4): 1.7613034
• Log P: 3.2613082
• 摩尔折射率: 117.5477 cm^3
• 极化性: 45.196766 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: 4.38
• LOG S: -3.86
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7