1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 423468
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C2CN(C(=O)Cc3ccc(cc3)CO)CCC2)n(ccn1)CC
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C19H25N3O2/c1-2-21-11-9-20-19(21)17-4-3-10-22(13-17)18(24)12-15-5-7-16(14-23)8-6-15/h5-9,11,17,23H,2-4,10,12-14H2,1H3
• InChIKey: TUUXPVMXANEKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• 摩尔折射率: 94.4801 cm^3
• 极化性: 36.160065 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8259213
• LogD (pH = 7.4): 1.4656906
• Log P: 1.4947423

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.42