2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 542246
• 分子式: C32H32FN3O4S
• 平均质量: 573.6775832
• 单一同位素质量: 573.20975574
• SMILES: N1(C(=O)COc2c(cc(c3cc4c(OCO4)cc3)cc2)CN(Cc2sccc2)C)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1ccc(cc1)F)c1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C32H32FN3O4S/c1-34(20-28-3-2-16-41-28)19-25-17-23(24-5-11-30-31(18-24)40-22-39-30)4-10-29(25)38-21-32(37)36-14-12-35(13-15-36)27-8-6-26(33)7-9-27/h2-11,16-18H,12-15,19-22H2,1H3
• InChIKey: JVIVQRIFQNCGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• 别名: (5-(1,3-benzodioxol-5-yl)-2-{2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethoxy}benzyl)methyl(2-thienylmethyl)amine

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): 3.24526
• LogD (pH = 7.4): 5.003908
• Log P: 5.6641192
• 摩尔折射率: 157.9347 cm^3
• 极化性: 61.612274 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.57
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9