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

• ChemBase编号: 445702
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)Cn1cncc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)Cn1cncc1
• InChI: InChI=1S/C18H23N3O2/c22-17-6-3-4-15(12-17)7-8-16-5-1-2-10-21(16)18(23)13-20-11-9-19-14-20/h3-4,6,9,11-12,14,16,22H,1-2,5,7-8,10,13H2
• InChIKey: OEVDWVNZULEBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(imidazol-1-yl)ethanone
• 别名: 3-{2-[1-(1H-imidazol-1-ylacetyl)-2-piperidinyl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.466423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7372587
• LogD (pH = 7.4): 2.1980429
• Log P: 2.2611156
• 摩尔折射率: 89.3714 cm^3
• 极化性: 34.391766 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: 2.22
• LOG S: -2.8
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5