1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 476632
• 分子式: C14H21NO4
• 平均质量: 267.32084
• 单一同位素质量: 267.14705816
• SMILES: N1(CC(O)(CO)CCC1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C14H21NO4/c1-19-13-4-3-11(7-12(13)17)8-15-6-2-5-14(18,9-15)10-16/h3-4,7,16-18H,2,5-6,8-10H2,1H3
• InChIKey: QVPKUXPHHFVOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-(3-hydroxy-4-methoxybenzyl)-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 9.856109
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7165294
• LogD (pH = 7.4): -0.013789075
• Log P: 0.46253523
• 摩尔折射率: 72.7302 cm^3
• 极化性: 28.389534 Å^3
• 极化表面积: 73.16 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: 5
• 质子供体: 3
• Log P: -0.32
• LOG S: 0.13
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 4