4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 384691
• 分子式: C17H26F2N2O
• 平均质量: 312.3979464
• 单一同位素质量: 312.2013199
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C17H26F2N2O/c1-5-13-10-20(8-9-21(13)12(2)3)11-14-16(22-4)7-6-15(18)17(14)19/h6-7,12-13H,5,8-11H2,1-4H3
• InChIKey: MRRWUMWQAUSDCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-ethyl-1-isopropylpiperazine
• 别名: 4-(2,3-difluoro-6-methoxybenzyl)-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45849445
• LogD (pH = 7.4): 2.0987122
• Log P: 3.6019752
• 摩尔折射率: 85.657 cm^3
• 极化性: 32.900833 Å^3
• 极化表面积: 15.71 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: 2.88
• LOG S: -2.93
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5