1-(2-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 696827
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(CCN2C(=O)CCC2)CC1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-14(13-24-16(3)20-15(2)21-24)19(26)23-11-7-17(8-12-23)6-10-22-9-4-5-18(22)25/h14,17H,4-13H2,1-3H3
• InChIKey: ZVRLOYVOMRYRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62694544
• LogD (pH = 7.4): 0.627874
• Log P: 0.6278859
• 摩尔折射率: 112.2883 cm^3
• 极化性: 38.38846 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.27
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6