1-{1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 685084
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC1=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H28N4O2/c1-13-14(2)19-22(15(13)3)12-8-17(23)20-10-6-16(7-11-20)21-9-4-5-18(21)24/h16H,4-12H2,1-3H3
• InChIKey: ASUAPEOBPWVGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[3-(trimethylpyrazol-1-yl)propanoyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0788714
• LogD (pH = 7.4): 0.0815337
• Log P: 0.08156775
• 摩尔折射率: 104.761 cm^3
• 极化性: 35.50055 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: 1.24
• LOG S: -2.68
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4