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

• ChemBase编号: 487411
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2ccc(cc2)O)CC1)Cc1ccncc1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H26N4O2/c28-21-4-1-18(2-5-21)3-6-22(29)26-14-9-20(10-15-26)23-25-13-16-27(23)17-19-7-11-24-12-8-19/h1-2,4-5,7-8,11-13,16,20,28H,3,6,9-10,14-15,17H2
• InChIKey: KFLJHHDOFRGGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-(3-oxo-3-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propyl)phenol

理论计算性质

JChem

• Acid pKa: 9.50556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4674592
• LogD (pH = 7.4): 2.3605182
• Log P: 2.3971806
• 摩尔折射率: 112.1072 cm^3
• 极化性: 43.004433 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.57
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6