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

• ChemBase编号: 533687
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)Cn2cncc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cn1cncc1
• InChI: InChI=1S/C18H23N3O2/c1-18(23)7-9-21(17(22)13-20-10-8-19-14-20)12-16(18)11-15-5-3-2-4-6-15/h2-6,8,10,14,16,23H,7,9,11-13H2,1H3/t16-,18+/m0/s1
• InChIKey: FKSOBUAEYSGUNF-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-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(imidazol-1-yl)ethanone
• 别名: (3S*,4R*)-3-benzyl-1-(1H-imidazol-1-ylacetyl)-4-methyl-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): 0.32936686
• LogD (pH = 7.4): 0.7938003
• Log P: 0.85317713
• 摩尔折射率: 89.0846 cm^3
• 极化性: 34.407784 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: 1.54
• LOG S: -2.8
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4