1-[(4-chlorophenyl)methyl]-4-[(2,3-difluoro-4-methoxyphenyl)methyl]piperazine

• ChemBase编号: 319576
• 分子式: C19H21ClF2N2O
• 平均质量: 366.8326464
• 单一同位素质量: 366.13104742
• SMILES: c1(c(c(CN2CCN(Cc3ccc(Cl)cc3)CC2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CN1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClF2N2O/c1-25-17-7-4-15(18(21)19(17)22)13-24-10-8-23(9-11-24)12-14-2-5-16(20)6-3-14/h2-7H,8-13H2,1H3
• InChIKey: DWUUHISISWHVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-[(2,3-difluoro-4-methoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-[(2,3-difluoro-4-methoxyphenyl)methyl]piperazine
• 别名: 1-(4-chlorobenzyl)-4-(2,3-difluoro-4-methoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6887014
• LogD (pH = 7.4): 4.066471
• Log P: 4.2180123
• 摩尔折射率: 96.9642 cm^3
• 极化性: 37.00953 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: 2.98
• LOG S: -3.41
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5