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

• ChemBase编号: 573871
• 分子式: C23H29F2N3O
• 平均质量: 401.4926664
• 单一同位素质量: 401.227869
• SMILES: N1(C2CN(Cc3c(cc(cc3)F)OC)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1cc(F)ccc1CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H29F2N3O/c1-29-23-15-20(25)5-4-18(23)16-26-10-2-3-22(17-26)28-13-11-27(12-14-28)21-8-6-19(24)7-9-21/h4-9,15,22H,2-3,10-14,16-17H2,1H3
• InChIKey: MHFMUTGVUNGLFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3517671
• LogD (pH = 7.4): 3.1504657
• Log P: 4.264824
• 摩尔折射率: 113.2756 cm^3
• 极化性: 42.89685 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.59
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4