1-({1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 676186
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(CC(CN2CCN(CC2)C)CCC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)CN1CCN(CC1)C
• InChI: InChI=1S/C19H30FN3O/c1-21-8-10-22(11-9-21)14-17-4-3-7-23(15-17)13-16-5-6-18(20)19(12-16)24-2/h5-6,12,17H,3-4,7-11,13-15H2,1-2H3
• InChIKey: WSDXSGIGRWQLNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9911025
• LogD (pH = 7.4): 0.25256297
• Log P: 2.2757564
• 摩尔折射率: 97.5007 cm^3
• 极化性: 37.712063 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.98
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5