(3S,4R)-4-(hydroxymethyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 474634
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C14H19N3O3/c18-9-10-4-6-17(8-13(10)19)7-11-1-2-14(20-11)12-3-5-15-16-12/h1-3,5,10,13,18-19H,4,6-9H2,(H,15,16)/t10-,13-/m1/s1
• InChIKey: SOOPYPRZHJQGJS-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.183191
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5660298
• LogD (pH = 7.4): -0.79499394
• Log P: -0.022536509
• 摩尔折射率: 75.1257 cm^3
• 极化性: 29.890142 Å^3
• 极化表面积: 85.52 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: -0.14
• LOG S: -0.1
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 4