3-phenoxy-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 580988
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(N(C(=O)CCOc2ccccc2)CCNC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)CCOc1ccccc1
• InChI: InChI=1S/C18H25N3O3/c22-17(8-13-24-15-6-2-1-3-7-15)21-12-9-19-14-16(21)18(23)20-10-4-5-11-20/h1-3,6-7,16,19H,4-5,8-14H2
• InChIKey: BLJPROHMCLPTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-phenoxy-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-phenoxypropanoyl)-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 17.851345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2012844
• LogD (pH = 7.4): 0.20463589
• Log P: 0.37119833
• 摩尔折射率: 90.6627 cm^3
• 极化性: 35.59913 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5