2-[2-(butan-2-yl)phenoxy]-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 452105
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)COc2c(C(CC)C)cccc2)CCC(N2CCCC2)CC1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N1CCC(CC1)N1CCCC1)C
• InChI: InChI=1S/C21H32N2O2/c1-3-17(2)19-8-4-5-9-20(19)25-16-21(24)23-14-10-18(11-15-23)22-12-6-7-13-22/h4-5,8-9,17-18H,3,6-7,10-16H2,1-2H3
• InChIKey: PSCFPHSUQYMRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(pyrrolidin-1-yl)piperidin-1-yl]-2-[2-(sec-butyl)phenoxy]ethanone
• 别名: 1-[(2-sec-butylphenoxy)acetyl]-4-pyrrolidin-1-ylpiperidine

理论计算性质

JChem

• Acid pKa: 16.585176
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37511706
• LogD (pH = 7.4): 0.7267727
• Log P: 3.0561488
• 摩尔折射率: 102.0053 cm^3
• 极化性: 39.832935 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6