1-(2-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 739855
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: N1(Cc2cc(c(c(c2)F)OC)Cl)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H26ClFN2O2/c1-25-19-16(20)11-14(12-17(19)21)13-23-8-3-2-5-15(23)7-10-22-9-4-6-18(22)24/h11-12,15H,2-10,13H2,1H3
• InChIKey: RTWLLZQDCKTTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[1-(3-chloro-5-fluoro-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): 0.99731016
• LogD (pH = 7.4): 2.6163216
• Log P: 2.9463527
• 摩尔折射率: 97.9483 cm^3
• 极化性: 37.80136 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: 2.41
• LOG S: -3.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6