2-hydroxy-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one

• ChemBase编号: 556761
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)C(COc1c(C)cccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)C(COc1ccccc1C)O
• InChI: InChI=1S/C18H23N3O3/c1-13-4-2-3-5-16(13)24-12-15(22)18(23)21-10-6-14(7-11-21)17-19-8-9-20-17/h2-5,8-9,14-15,22H,6-7,10-12H2,1H3,(H,19,20)
• InChIKey: HHOSRRGXGPGPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one
• 别名: 1-[4-(1H-imidazol-2-yl)-1-piperidinyl]-3-(2-methylphenoxy)-1-oxo-2-propanol

理论计算性质

JChem

• Acid pKa: 12.264527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47528416
• LogD (pH = 7.4): 1.1982886
• Log P: 1.2435399
• 摩尔折射率: 90.4919 cm^3
• 极化性: 35.021732 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.91
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5