1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 369669
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C2CN(C(=O)CCc3ccc(cc3)O)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H25N3O2/c1-2-21-13-11-20-19(21)16-4-3-12-22(14-16)18(24)10-7-15-5-8-17(23)9-6-15/h5-6,8-9,11,13,16,23H,2-4,7,10,12,14H2,1H3
• InChIKey: RAEKPLVUGAWWTB-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]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7342317
• LogD (pH = 7.4): 2.3706686
• Log P: 2.4030952
• 摩尔折射率: 94.2461 cm^3
• 极化性: 36.151802 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.66
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5