1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 355102
• 分子式: C22H26FNO5
• 平均质量: 403.4439432
• 单一同位素质量: 403.17950116
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2cc(c(cc2)OCC)CO)CC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C22H26FNO5/c1-2-28-20-7-6-16(12-17(20)15-25)14-24-10-8-22(9-11-24,21(26)27)29-19-5-3-4-18(23)13-19/h3-7,12-13,25H,2,8-11,14-15H2,1H3,(H,26,27)
• InChIKey: YMJCPILDRDUXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[4-ethoxy-3-(hydroxymethyl)benzyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0817337
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.11746608
• LogD (pH = 7.4): 0.062110916
• Log P: 0.11669542
• 摩尔折射率: 106.9534 cm^3
• 极化性: 41.30673 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: 2.77
• LOG S: -6.58
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 8