4-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2-phenylpiperazine

• ChemBase编号: 606660
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(C(C1)c1ccccc1)C)F)F
• InChI: InChI=1S/C19H22F2N2O/c1-22-10-11-23(13-17(22)14-6-4-3-5-7-14)12-15-18(24-2)9-8-16(20)19(15)21/h3-9,17H,10-13H2,1-2H3
• InChIKey: UTJIBQZUXADXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2-phenylpiperazine
• IUPAC传统名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2-phenylpiperazine
• 别名: 4-(2,3-difluoro-6-methoxybenzyl)-1-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3442333
• LogD (pH = 7.4): 3.0865853
• Log P: 3.673735
• 摩尔折射率: 91.8296 cm^3
• 极化性: 35.112705 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.81
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4