1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 712587
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCCc1ccc(cc1)OC
• InChI: InChI=1S/C17H25NO4/c1-22-15-8-6-14(7-9-15)4-2-5-16(20)18-11-3-10-17(21,12-18)13-19/h6-9,19,21H,2-5,10-13H2,1H3
• InChIKey: DVYNAFAEMANZEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: 3-(hydroxymethyl)-1-[4-(4-methoxyphenyl)butanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9919986
• LogD (pH = 7.4): 0.9919986
• Log P: 0.9919989
• 摩尔折射率: 84.3318 cm^3
• 极化性: 32.98994 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.34
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6