N-(2-acetamidophenyl)-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}acetamide

• ChemBase编号: 620717
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n(ccn1)C)C(C1CCN(CC(=O)Nc2c(NC(=O)C)cccc2)CC1)O
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H27N5O3/c1-14(26)22-16-5-3-4-6-17(16)23-18(27)13-25-10-7-15(8-11-25)19(28)20-21-9-12-24(20)2/h3-6,9,12,15,19,28H,7-8,10-11,13H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: PXBOXDNLIBRUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetamidophenyl)-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-(2-acetamidophenyl)-2-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}acetamide
• 别名: N-[2-(acetylamino)phenyl]-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.281384
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2348258
• LogD (pH = 7.4): 0.15095726
• Log P: 0.23362727
• 摩尔折射率: 109.2917 cm^3
• 极化性: 40.740494 Å^3
• 极化表面积: 99.49 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: 5
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.76
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 6