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

• ChemBase编号: 368256
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C16H21NO4/c18-12-16(21)9-4-10-17(11-16)15(20)8-7-14(19)13-5-2-1-3-6-13/h1-3,5-6,18,21H,4,7-12H2
• InChIKey: CVIRJJDABKHMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]-4-oxo-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 13.542763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.005294695
• LogD (pH = 7.4): 0.0052945116
• Log P: 0.005294826
• 摩尔折射率: 78.6551 cm^3
• 极化性: 30.535969 Å^3
• 极化表面积: 77.84 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: 2
• Log P: 0.19
• LOG S: -1.49
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5