(3R,4R)-4-(hydroxymethyl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 712395
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1(nccc1)Cc1c(CN2C[C@@H]([C@H](CC2)CO)O)cccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H23N3O2/c21-13-16-6-9-19(12-17(16)22)10-14-4-1-2-5-15(14)11-20-8-3-7-18-20/h1-5,7-8,16-17,21-22H,6,9-13H2/t16-,17+/m1/s1
• InChIKey: JNHIWXXPBJZAAJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.45122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.02696
• LogD (pH = 7.4): -0.26879218
• Log P: 0.81228924
• 摩尔折射率: 97.9217 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: 0.27
• LOG S: -0.62
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5