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

• ChemBase编号: 551258
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: c1(c(n(nc1C)C)Oc1ccc(Cl)cc1)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1c(C)nn(c1Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H24ClN3O3/c1-12-16(9-22-8-7-13(11-23)17(24)10-22)18(21(2)20-12)25-15-5-3-14(19)4-6-15/h3-6,13,17,23-24H,7-11H2,1-2H3/t13-,17+/m1/s1
• InChIKey: WZBZRZUQVHJDLJ-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48554295
• LogD (pH = 7.4): 1.1100645
• Log P: 1.4128091
• 摩尔折射率: 108.1995 cm^3
• 极化性: 37.80192 Å^3
• 极化表面积: 70.75 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: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.43
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5