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

• ChemBase编号: 842729
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(Cc2cc(c(cc2)O)OCC)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C20H25FN2O2/c1-2-25-20-11-15(8-9-19(20)24)13-23-10-4-7-18(14-23)22-17-6-3-5-16(21)12-17/h3,5-6,8-9,11-12,18,22,24H,2,4,7,10,13-14H2,1H3
• InChIKey: WGCSEDDJBJJBBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.924683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0808357
• LogD (pH = 7.4): 2.853343
• Log P: 3.5829973
• 摩尔折射率: 99.5038 cm^3
• 极化性: 37.52177 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.34
• LOG S: -4.19
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4