2-hydroxy-4-methyl-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pentan-1-one

• ChemBase编号: 463749
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(CC(C)C)O)CC1)Cc1ccncc1
• Canonical SMILES: CC(CC(C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)O)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)13-18(25)20(26)23-10-5-17(6-11-23)19-22-9-12-24(19)14-16-3-7-21-8-4-16/h3-4,7-9,12,15,17-18,25H,5-6,10-11,13-14H2,1-2H3
• InChIKey: ADLQASSQDGHKHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pentan-1-one
• IUPAC传统名: 2-hydroxy-4-methyl-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pentan-1-one
• 别名: 4-methyl-1-oxo-1-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pentanol

理论计算性质

JChem

• Acid pKa: 13.164231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49778524
• LogD (pH = 7.4): 1.3941758
• Log P: 1.4274638
• 摩尔折射率: 100.6731 cm^3
• 极化性: 38.954266 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.46
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6