4-(hydroxymethyl)-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 345590
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C17H23N3O3/c1-23-15-3-4-16(20-8-2-7-18-20)14(11-15)12-19-9-5-17(22,13-21)6-10-19/h2-4,7-8,11,21-22H,5-6,9-10,12-13H2,1H3
• InChIKey: NLFFCMUPISZYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1090217
• LogD (pH = 7.4): -0.34109256
• Log P: 0.3945161
• 摩尔折射率: 89.3318 cm^3
• 极化性: 34.843407 Å^3
• 极化表面积: 70.75 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -0.61
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5