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

• ChemBase编号: 462010
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C2CN(C(=O)Cc3cc(O)ccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C18H23N3O2/c1-2-20-10-8-19-18(20)15-6-4-9-21(13-15)17(23)12-14-5-3-7-16(22)11-14/h3,5,7-8,10-11,15,22H,2,4,6,9,12-13H2,1H3
• InChIKey: AOTPYYJZSQJAAE-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-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.438363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2896559
• LogD (pH = 7.4): 1.925538
• Log P: 1.9585266
• 摩尔折射率: 89.6451 cm^3
• 极化性: 34.309826 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.12
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4