1-(1-{2-methyl-2-[(4-methylphenyl)amino]propanoyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 376043
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N1CCC(N2C(=O)CCC2)CC1)C(Nc1ccc(cc1)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)NC(C(=O)N1CCC(CC1)N1CCCC1=O)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-6-8-16(9-7-15)21-20(2,3)19(25)22-13-10-17(11-14-22)23-12-4-5-18(23)24/h6-9,17,21H,4-5,10-14H2,1-3H3
• InChIKey: IRTDFEQRVLNMIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-methyl-2-[(4-methylphenyl)amino]propanoyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{2-methyl-2-[(4-methylphenyl)amino]propanoyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-{1-[2-methyl-N-(4-methylphenyl)alanyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.517075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5595081
• LogD (pH = 7.4): 1.5600647
• Log P: 1.5600717
• 摩尔折射率: 100.818 cm^3
• 极化性: 38.131855 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4