(3S,4R)-3-benzyl-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-methylpiperidin-4-ol

• ChemBase编号: 607807
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)C)C
• InChI: InChI=1S/C22H33N3O/c1-16(2)25-18(4)21(17(3)23-25)15-24-12-11-22(5,26)20(14-24)13-19-9-7-6-8-10-19/h6-10,16,20,26H,11-15H2,1-5H3/t20-,22+/m0/s1
• InChIKey: BCHRYDVVKNYQJG-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.698134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.083369754
• LogD (pH = 7.4): 1.5236125
• Log P: 3.1031497
• 摩尔折射率: 119.8876 cm^3
• 极化性: 41.784485 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.58
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5