3-(hydroxymethyl)-1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-3-ol

• ChemBase编号: 538146
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)C)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C16H23NO4/c1-11-7-13(8-12(2)14(11)21-3)15(19)17-6-4-5-16(20,9-17)10-18/h7-8,18,20H,4-6,9-10H2,1-3H3
• InChIKey: FZHRVPVGNDGZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-(4-methoxy-3,5-dimethylbenzoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1495386
• LogD (pH = 7.4): 1.1495386
• Log P: 1.149539
• 摩尔折射率: 81.1608 cm^3
• 极化性: 30.79216 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.91
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3