1-{2-[1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 677903
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H30FN3O2/c1-23(15-18-5-2-3-6-19(18)22)16-21(27)25-13-9-17(10-14-25)8-12-24-11-4-7-20(24)26/h2-3,5-6,17H,4,7-16H2,1H3
• InChIKey: YZHPIKNRQHNBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[N-(2-fluorobenzyl)-N-methylglycyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6184821
• LogD (pH = 7.4): 1.450288
• Log P: 1.4836564
• 摩尔折射率: 104.6309 cm^3
• 极化性: 40.09971 Å^3

Provided by Chembridge

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.81