2-methoxy-2-phenyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 614219
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N1CCC(CC1)C(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-24-17(15-7-3-2-4-8-15)19(23)21-13-9-16(10-14-21)18(22)20-11-5-6-12-20/h2-4,7-8,16-17H,5-6,9-14H2,1H3
• InChIKey: MLCHTDSTOXTYLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-2-phenyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-[methoxy(phenyl)acetyl]-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2986889
• LogD (pH = 7.4): 1.2986892
• Log P: 1.2986892
• 摩尔折射率: 92.6091 cm^3
• 极化性: 35.91794 Å^3
• 极化表面积: 49.85 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: 2.18
• LOG S: -3.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4