1-(2-{1-[3-(3-methoxy-4-methylphenyl)propanoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 787878
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)OC)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCCCC2CCN2CCCC2=O)ccc1C
• InChI: InChI=1S/C22H32N2O3/c1-17-8-9-18(16-20(17)27-2)10-11-22(26)24-14-4-3-6-19(24)12-15-23-13-5-7-21(23)25/h8-9,16,19H,3-7,10-15H2,1-2H3
• InChIKey: ZHNMUNNTNDUZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[3-(3-methoxy-4-methylphenyl)propanoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[3-(3-methoxy-4-methylphenyl)propanoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[3-(3-methoxy-4-methylphenyl)propanoyl]-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): 2.4943569
• LogD (pH = 7.4): 2.494357
• Log P: 2.494357
• 摩尔折射率: 106.9498 cm^3
• 极化性: 41.350986 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7