1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-4-phenylbutane-1,2-dione

• ChemBase编号: 600832
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C18H25NO3/c1-2-18(14-20)11-6-12-19(13-18)17(22)16(21)10-9-15-7-4-3-5-8-15/h3-5,7-8,20H,2,6,9-14H2,1H3
• InChIKey: LKZBJXFZEMVKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-4-phenylbutane-1,2-dione
• IUPAC传统名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-4-phenylbutane-1,2-dione
• 别名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-one

理论计算性质

JChem

• Acid pKa: 15.070893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7423294
• LogD (pH = 7.4): 2.7423294
• Log P: 2.7423294
• 摩尔折射率: 86.3156 cm^3
• 极化性: 33.597137 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 1.67
• LOG S: -2.84
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6