1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 618251
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(N1CCC(c2n(ccn2)CC)CC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCC(CC1)c1nccn1CC)O
• InChI: InChI=1S/C19H25N3O3/c1-3-21-13-10-20-18(21)15-8-11-22(12-9-15)19(24)17(23)14-4-6-16(25-2)7-5-14/h4-7,10,13,15,17,23H,3,8-9,11-12H2,1-2H3
• InChIKey: MPTXHCGQTFPAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone
• 别名: 2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-1-(4-methoxyphenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.458285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5508484
• LogD (pH = 7.4): 1.2025502
• Log P: 1.2333548
• 摩尔折射率: 95.6196 cm^3
• 极化性: 36.84681 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.41
• LOG S: -2.91
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5