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

• ChemBase编号: 570330
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H27N3O2/c1-16-21-12-15-22(16)14-11-18-4-2-3-13-23(18)20(25)10-7-17-5-8-19(24)9-6-17/h5-6,8-9,12,15,18,24H,2-4,7,10-11,13-14H2,1H3
• InChIKey: GAYYHIYBJTYYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-(3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-3-oxopropyl)phenol

理论计算性质

JChem

• Acid pKa: 9.5082855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3795787
• LogD (pH = 7.4): 2.1441722
• Log P: 2.3924916
• 摩尔折射率: 98.6219 cm^3
• 极化性: 37.99732 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.92
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6