1-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)-4-(2-fluorophenyl)piperazine

• ChemBase编号: 604404
• 分子式: C26H36FN3O2
• 平均质量: 441.5813432
• 单一同位素质量: 441.27915563
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3cc(c(cc3)OC)COCC)CCC2)CC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C26H36FN3O2/c1-3-32-20-22-17-21(10-11-26(22)31-2)18-28-12-6-7-23(19-28)29-13-15-30(16-14-29)25-9-5-4-8-24(25)27/h4-5,8-11,17,23H,3,6-7,12-16,18-20H2,1-2H3
• InChIKey: CHSZDBVHLCYGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)-4-(2-fluorophenyl)piperazine
• IUPAC传统名: 1-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)-4-(2-fluorophenyl)piperazine
• 别名: 1-{1-[3-(ethoxymethyl)-4-methoxybenzyl]-3-piperidinyl}-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2632802
• LogD (pH = 7.4): 3.0237758
• Log P: 4.354707
• 摩尔折射率: 129.3749 cm^3
• 极化性: 49.450035 Å^3
• 极化表面积: 28.18 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: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.9
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5