2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 789446
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: c12c(non1)ccc(c2)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H22F2N4O2/c21-17-3-1-14(9-18(17)22)12-26-7-6-25(13-16(26)5-8-27)11-15-2-4-19-20(10-15)24-28-23-19/h1-4,9-10,16,27H,5-8,11-13H2
• InChIKey: KAXLXYYBTMJHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4000311
• LogD (pH = 7.4): 2.0962055
• Log P: 2.5512867
• 摩尔折射率: 102.6009 cm^3
• 极化性: 39.570503 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -1.77
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6