(3R,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 506044
• 分子式: C13H22ClN3O2
• 平均质量: 287.78568
• 单一同位素质量: 287.14005464
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C13H22ClN3O2/c1-3-11-10(13(14)16(2)15-11)6-17-5-4-9(8-18)12(19)7-17/h9,12,18-19H,3-8H2,1-2H3/t9-,12+/m1/s1
• InChIKey: VZLQKGDHJWHMOE-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4118394
• LogD (pH = 7.4): 0.046180774
• Log P: 0.23877744
• 摩尔折射率: 87.3334 cm^3
• 极化性: 29.374334 Å^3
• 极化表面积: 61.52 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: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -0.62
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4