1-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-4-phenylpyrrolidin-2-one

• ChemBase编号: 601896
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-20-13-19(18-5-2-1-3-6-18)15-24(20)16-21(27)23-11-7-17(8-12-23)14-25-10-4-9-22-25/h1-6,9-10,17,19H,7-8,11-16H2
• InChIKey: LCCILPAECNCTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-{2-oxo-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-4-phenylpyrrolidin-2-one
• 别名: 1-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]ethyl}-4-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.478178
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9594442
• LogD (pH = 7.4): 0.959578
• Log P: 0.95957965
• 摩尔折射率: 114.6638 cm^3
• 极化性: 39.710804 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5