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

• ChemBase编号: 769844
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: N1(Cc2c(c(c(cc2)C)F)C)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C20H29FN2O/c1-15-8-9-17(16(2)20(15)21)14-23-11-4-3-6-18(23)10-13-22-12-5-7-19(22)24/h8-9,18H,3-7,10-14H2,1-2H3
• InChIKey: QWPYRSHKZDLDQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.46634597
• LogD (pH = 7.4): 2.15568
• Log P: 3.526822
• 摩尔折射率: 96.7627 cm^3
• 极化性: 36.882084 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.49
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5