1-(2-{1-[(2,3-difluoro-4-methoxyphenyl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 699721
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: c1(c(c(c(cc1)OC)F)F)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: COc1ccc(c(c1F)F)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H26F2N2O2/c1-25-16-8-7-14(18(20)19(16)21)13-23-10-3-2-5-15(23)9-12-22-11-4-6-17(22)24/h7-8,15H,2-6,9-13H2,1H3
• InChIKey: QEFKWUNQVALEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(2,3-difluoro-4-methoxyphenyl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(2,3-difluoro-4-methoxyphenyl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[1-(2,3-difluoro-4-methoxybenzyl)-2-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5924021
• LogD (pH = 7.4): 2.1851974
• Log P: 2.48501
• 摩尔折射率: 93.3599 cm^3
• 极化性: 35.585102 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6