1-(4-fluorophenyl)-4-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 630909
• 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)COC)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C25H34FN3O2/c1-30-19-21-16-20(5-10-25(21)31-2)17-27-11-3-4-24(18-27)29-14-12-28(13-15-29)23-8-6-22(26)7-9-23/h5-10,16,24H,3-4,11-15,17-19H2,1-2H3
• InChIKey: HJKHAHQAZNKBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7738433
• LogD (pH = 7.4): 2.551733
• Log P: 3.9978988
• 摩尔折射率: 124.6263 cm^3
• 极化性: 47.606728 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: 3.92
• LOG S: -3.47
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5