3-(4-methoxyphenyl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 405146
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(N(C(=O)CCc2ccc(cc2)OC)CCNC1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCNCC1C(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-25-16-7-4-15(5-8-16)6-9-18(23)22-13-10-20-14-17(22)19(24)21-11-2-3-12-21/h4-5,7-8,17,20H,2-3,6,9-14H2,1H3
• InChIKey: IPMYKCWIDCFRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4-methoxyphenyl)propanoyl]-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 17.851389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8339642
• LogD (pH = 7.4): 0.5719565
• Log P: 0.73851925
• 摩尔折射率: 95.7873 cm^3
• 极化性: 37.435093 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: 1.53
• LOG S: -3.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5