1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine

• ChemBase编号: 440452
• 分子式: C25H34FN3O2
• 平均质量: 427.5547632
• 单一同位素质量: 427.26350556
• SMILES: N1(C2CN(Cc3cc(c(cc3)OC)OCC)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C25H34FN3O2/c1-3-31-25-17-20(6-11-24(25)30-2)18-27-12-4-5-23(19-27)29-15-13-28(14-16-29)22-9-7-21(26)8-10-22/h6-11,17,23H,3-5,12-16,18-19H2,1-2H3
• InChIKey: JKLKPJRVNABPGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1822822
• LogD (pH = 7.4): 2.9617865
• Log P: 4.321259
• 摩尔折射率: 124.271 cm^3
• 极化性: 47.597885 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.62
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4