3-(hydroxymethyl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 657657
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1(nccc1)Cc1c(CN2CC(O)(CO)CCC2)cccc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H23N3O2/c21-14-17(22)7-3-9-19(13-17)11-15-5-1-2-6-16(15)12-20-10-4-8-18-20/h1-2,4-6,8,10,21-22H,3,7,9,11-14H2
• InChIKey: SELYQPSVSQWNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8761897
• LogD (pH = 7.4): -0.1443806
• Log P: 1.076105
• 摩尔折射率: 97.8021 cm^3
• 极化性: 33.41227 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: 0.44
• LOG S: -0.77
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5