1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 571608
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C19H26N2O2/c1-15-7-5-6-12-21(15)17-13-20(14-17)19(23)11-10-18(22)16-8-3-2-4-9-16/h2-4,8-9,15,17H,5-7,10-14H2,1H3
• InChIKey: PCWQVPQVGCFJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-4-oxo-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 14.956712
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30110127
• LogD (pH = 7.4): 1.8822753
• Log P: 2.1699934
• 摩尔折射率: 91.2508 cm^3
• 极化性: 35.59846 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.72
• LOG S: -3.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5