1-[2-(1-{2-[4-(dimethylamino)phenyl]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 667613
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H31N3O2/c1-22(2)18-10-8-17(9-11-18)16-21(26)24-14-4-3-6-19(24)12-15-23-13-5-7-20(23)25/h8-11,19H,3-7,12-16H2,1-2H3
• InChIKey: LKNVWTNLCDZJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{2-[4-(dimethylamino)phenyl]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{2-[4-(dimethylamino)phenyl]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[4-(dimethylamino)phenyl]acetyl}-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): 1.707772
• LogD (pH = 7.4): 1.8007579
• Log P: 1.8020823
• 摩尔折射率: 105.273 cm^3
• 极化性: 40.047173 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6