1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 483111
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(C(=O)CCc2ccc(cc2)C)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C16H23NO3/c1-13-3-5-14(6-4-13)7-8-15(19)17-10-2-9-16(20,11-17)12-18/h3-6,18,20H,2,7-12H2,1H3
• InChIKey: QUIYIAUCJBTOIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
• 别名: 3-(hydroxymethyl)-1-[3-(4-methylphenyl)propanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2185227
• LogD (pH = 7.4): 1.2185225
• Log P: 1.2185229
• 摩尔折射率: 78.3088 cm^3
• 极化性: 30.385561 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.19
• LOG S: -2.24
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4