1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 696378
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: N1(CC(O)(CO)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H29NO3/c1-17(2,21)10-8-15-4-6-16(7-5-15)12-19-11-3-9-18(22,13-19)14-20/h4-7,20-22H,3,8-14H2,1-2H3
• InChIKey: XAFQORSZBWSVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(hydroxymethyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.568576
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4534255
• LogD (pH = 7.4): 0.2454321
• Log P: 1.5868036
• 摩尔折射率: 89.515 cm^3
• 极化性: 35.000877 Å^3
• 极化表面积: 63.93 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: 3
• Log P: 1.07
• LOG S: -1.35
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 6