4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one

• ChemBase编号: 854254
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(N(C(=O)CCCc2ccccc2)CCNC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)CCCc1ccccc1
• InChI: InChI=1S/C19H27N3O2/c23-18(10-6-9-16-7-2-1-3-8-16)22-14-11-20-15-17(22)19(24)21-12-4-5-13-21/h1-3,7-8,17,20H,4-6,9-15H2
• InChIKey: SLQHHTAKSKZBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one
• 别名: 1-(4-phenylbutanoyl)-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 17.851395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23172444
• LogD (pH = 7.4): 1.1741965
• Log P: 1.3407592
• 摩尔折射率: 93.9251 cm^3
• 极化性: 36.753117 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.01
• LOG S: -3.32
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5