2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 617234
• 分子式: C32H36FN3O4
• 平均质量: 545.6443432
• 单一同位素质量: 545.26898487
• SMILES: N1(C(=O)COc2c(cc(c3cc4c(OCO4)cc3)cc2)CN2CC(CCC2)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1ccccc1F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H36FN3O4/c1-23-5-4-12-34(19-23)20-26-17-24(25-9-11-30-31(18-25)40-22-39-30)8-10-29(26)38-21-32(37)36-15-13-35(14-16-36)28-7-3-2-6-27(28)33/h2-3,6-11,17-18,23H,4-5,12-16,19-22H2,1H3
• InChIKey: SJLPMFGAMSCUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
• 别名: 1-({4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}acetyl)-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.562319
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0670302
• LogD (pH = 7.4): 3.6830223
• Log P: 5.2421036
• 摩尔折射率: 153.0458 cm^3
• 极化性: 60.005386 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.18
• LOG S: -5.31
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7