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

• ChemBase编号: 331338
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)Cn2nccc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cn1cccn1
• InChI: InChI=1S/C18H23N3O2/c1-18(23)8-11-20(17(22)14-21-10-5-9-19-21)13-16(18)12-15-6-3-2-4-7-15/h2-7,9-10,16,23H,8,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: IZKQFYJYDWYHMX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(pyrazol-1-yl)ethanone
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-(1H-pyrazol-1-ylacetyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1757188
• LogD (pH = 7.4): 1.1758298
• Log P: 1.1758312
• 摩尔折射率: 100.1365 cm^3
• 极化性: 34.402103 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.12
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4