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

• ChemBase编号: 670408
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H25N3O2/c1-15-11-20-22(12-15)14-18(23)21-9-8-19(2,24)17(13-21)10-16-6-4-3-5-7-16/h3-7,11-12,17,24H,8-10,13-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: NNSKYFOPPPMDFR-PKOBYXMFSA-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-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-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): 1.6891497
• LogD (pH = 7.4): 1.6892512
• Log P: 1.6892525
• 摩尔折射率: 105.1777 cm^3
• 极化性: 36.165634 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: 2.37
• LOG S: -3.61
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4