1-(2-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 627111
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: Cc1cc(CCC(=O)N2CCC(CC2)CCN2CCCC2=O)cc(c1)C
• InChI: InChI=1S/C22H32N2O2/c1-17-14-18(2)16-20(15-17)5-6-22(26)24-12-8-19(9-13-24)7-11-23-10-3-4-21(23)25/h14-16,19H,3-13H2,1-2H3
• InChIKey: KMSHDAHPIQLVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[3-(3,5-dimethylphenyl)propanoyl]-4-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): 3.030734
• LogD (pH = 7.4): 3.030734
• Log P: 3.030734
• 摩尔折射率: 105.7782 cm^3
• 极化性: 40.597748 Å^3
• 极化表面积: 40.62 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: 3.21
• LOG S: -4.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6