2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 710694
• 分子式: C14H22ClN3O2
• 平均质量: 299.79638
• 单一同位素质量: 299.14005464
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C14H22ClN3O2/c1-4-11-7-17(6-5-14(11,3)20)13(19)9-18-8-12(15)10(2)16-18/h8,11,20H,4-7,9H2,1-3H3/t11-,14+/m0/s1
• InChIKey: CHYALZDYLMGKLY-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7773024
• LogD (pH = 7.4): 0.77744025
• Log P: 0.77744204
• 摩尔折射率: 89.4378 cm^3
• 极化性: 30.364426 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.33
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3