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

• ChemBase编号: 837930
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(c(n(nc1C)c1ccccc1)Cl)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1c(C)nn(c1Cl)c1ccccc1
• InChI: InChI=1S/C17H22ClN3O2/c1-12-15(9-20-8-7-13(11-22)16(23)10-20)17(18)21(19-12)14-5-3-2-4-6-14/h2-6,13,16,22-23H,7-11H2,1H3/t13-,16-/m1/s1
• InChIKey: RDXVZMNOYUTXCS-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(5-chloro-3-methyl-1-phenyl-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): -0.41156718
• LogD (pH = 7.4): 1.0190032
• Log P: 1.1962
• 摩尔折射率: 92.1648 cm^3
• 极化性: 36.000465 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: 1.8
• LOG S: -2.18
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4