(2S)-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-hydroxy-2-phenylethan-1-one

• ChemBase编号: 793445
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H](c2ccccc2)O)CC1)CC1CCC1
• Canonical SMILES: O=C([C@H](c1ccccc1)O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H27N3O2/c25-19(17-7-2-1-3-8-17)21(26)23-12-9-18(10-13-23)20-22-11-14-24(20)15-16-5-4-6-16/h1-3,7-8,11,14,16,18-19,25H,4-6,9-10,12-13,15H2/t19-/m0/s1
• InChIKey: QWNBYPSGJWEGTI-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-hydroxy-2-phenylethan-1-one
• IUPAC传统名: (2S)-1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-hydroxy-2-phenylethanone
• 别名: (1S)-2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.451613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5790119
• LogD (pH = 7.4): 2.2288427
• Log P: 2.2593641
• 摩尔折射率: 100.9508 cm^3
• 极化性: 39.11694 Å^3
• 极化表面积: 58.36 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: 2.43
• LOG S: -3.85
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5