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

• ChemBase编号: 378918
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)Cn2c(ncc2)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cn1ccnc1C
• InChI: InChI=1S/C19H25N3O2/c1-15-20-9-11-21(15)14-18(23)22-10-8-19(2,24)17(13-22)12-16-6-4-3-5-7-16/h3-7,9,11,17,24H,8,10,12-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: RAWQKKWCQHTBKU-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-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[(2-methyl-1H-imidazol-1-yl)acetyl]-4-piperidinol

理论计算性质

JChem

• LogD (pH = 7.4): 0.7578507
• Log P: 0.9762419
• 摩尔折射率: 93.5253 cm^3
• 极化性: 36.171467 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
• Acid pKa: 14.696479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.027089221

Provided by Chembridge

• Log P: 1.62
• LOG S: -2.97
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1