3-(hydroxymethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-ol

• ChemBase编号: 348175
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(n(ccn1)CCC)CN1CC(O)(CO)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)(O)CO
• InChI: InChI=1S/C13H23N3O2/c1-2-6-16-8-5-14-12(16)9-15-7-3-4-13(18,10-15)11-17/h5,8,17-18H,2-4,6-7,9-11H2,1H3
• InChIKey: PHOSHDSVLWEVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.375353
• LogD (pH = 7.4): -0.14844169
• Log P: -0.018525347
• 摩尔折射率: 70.7372 cm^3
• 极化性: 27.51878 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -0.25
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5