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

• ChemBase编号: 357561
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(nc(cc1C)C)c1c(CN2C[C@@H]([C@H](CC2)CO)O)cccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-9-14(2)21(19-13)17-6-4-3-5-15(17)10-20-8-7-16(12-22)18(23)11-20/h3-6,9,16,18,22-23H,7-8,10-12H2,1-2H3/t16-,18+/m1/s1
• InChIKey: WFNJUBQZPCSLSK-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.778959
• LogD (pH = 7.4): -0.023121899
• Log P: 1.076706
• 摩尔折射率: 92.5086 cm^3
• 极化性: 35.856014 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: 1.36
• LOG S: -1.65
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4