3-[4-(cyclobutylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one

• ChemBase编号: 468867
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(=O)C(C(=O)N2CCN(CC3CCC3)CC2)CCN1c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C20H27N3O2/c24-19(22-13-11-21(12-14-22)15-16-5-4-6-16)18-9-10-23(20(18)25)17-7-2-1-3-8-17/h1-3,7-8,16,18H,4-6,9-15H2
• InChIKey: AMKATTJXSSDTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(cyclobutylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
• IUPAC传统名: 3-[4-(cyclobutylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
• 别名: 3-{[4-(cyclobutylmethyl)-1-piperazinyl]carbonyl}-1-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.061348
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6187043
• LogD (pH = 7.4): 1.130931
• Log P: 1.7493792
• 摩尔折射率: 97.4326 cm^3
• 极化性: 37.854366 Å^3
• 极化表面积: 43.86 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: 3.54
• LOG S: -1.59
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4