1-ethyl-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 663888
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(C(=O)N2CCC(Cn3ncc(c3)C)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C17H26N4O2/c1-3-19-12-15(8-16(19)22)17(23)20-6-4-14(5-7-20)11-21-10-13(2)9-18-21/h9-10,14-15H,3-8,11-12H2,1-2H3
• InChIKey: XXMUDUHZJOHJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23157713
• LogD (pH = 7.4): 0.23169933
• Log P: 0.23170088
• 摩尔折射率: 99.8883 cm^3
• 极化性: 33.74197 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4