(2S)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-hydroxy-3-phenylpropan-1-one

• ChemBase编号: 579568
• 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](Cc2ccccc2)O)CC1)CC1CC1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O2/c25-19(14-16-4-2-1-3-5-16)21(26)23-11-8-18(9-12-23)20-22-10-13-24(20)15-17-6-7-17/h1-5,10,13,17-19,25H,6-9,11-12,14-15H2/t19-/m0/s1
• InChIKey: BUSFWKZFJQXHRI-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-hydroxy-3-phenylpropan-1-one
• IUPAC传统名: (2S)-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-hydroxy-3-phenylpropan-1-one
• 别名: (2S)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-oxo-3-phenylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.080726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4231045
• LogD (pH = 7.4): 2.0729382
• Log P: 2.1034565
• 摩尔折射率: 101.1048 cm^3
• 极化性: 39.122173 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.63
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6