(3S,4R)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethyl-4-methylpiperidin-4-ol

• ChemBase编号: 534159
• 分子式: C14H24ClN3O
• 平均质量: 285.81286
• 单一同位素质量: 285.16079008
• SMILES: c1(c(n(nc1C)C)Cl)CN1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H24ClN3O/c1-5-11-8-18(7-6-14(11,3)19)9-12-10(2)16-17(4)13(12)15/h11,19H,5-9H2,1-4H3/t11-,14+/m0/s1
• InChIKey: QMAJLPVBHKVRMU-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethyl-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethyl-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.709768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0523598
• LogD (pH = 7.4): 0.6972649
• Log P: 1.3154566
• 摩尔折射率: 90.2814 cm^3
• 极化性: 30.5603 Å^3
• 极化表面积: 41.29 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: 1.78
• LOG S: -1.8
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3