1-{1-[(2,4,6-trimethylphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 495732
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C(=O)CCC1)C1CN(Cc2c(cc(cc2C)C)C)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C19H28N2O/c1-14-10-15(2)18(16(3)11-14)13-20-8-4-6-17(12-20)21-9-5-7-19(21)22/h10-11,17H,4-9,12-13H2,1-3H3
• InChIKey: YEHRSJPYUDSEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4,6-trimethylphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(2,4,6-trimethylphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-[1-(mesitylmethyl)piperidin-3-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.23709835
• LogD (pH = 7.4): 1.8681328
• Log P: 3.393013
• 摩尔折射率: 92.1211 cm^3
• 极化性: 35.324932 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3