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

• ChemBase编号: 756377
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C20H22F2N2O3/c1-26-15-5-3-4-14(10-15)11-24-9-8-23(13-19(24)25)12-16-18(27-2)7-6-17(21)20(16)22/h3-7,10H,8-9,11-13H2,1-2H3
• InChIKey: BZVKXDMIDCWKHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5225039
• LogD (pH = 7.4): 2.5556061
• Log P: 2.5560448
• 摩尔折射率: 98.3037 cm^3
• 极化性: 37.381233 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.12
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6