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

• ChemBase编号: 448902
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CCc2ccc(cc2)O)CCC1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H26N4O2/c28-21-6-3-18(4-7-21)5-8-22(29)26-14-1-2-20(17-26)23-25-13-15-27(23)16-19-9-11-24-12-10-19/h3-4,6-7,9-13,15,20,28H,1-2,5,8,14,16-17H2
• InChIKey: ZMOPGJDWIYZZDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6373861
• LogD (pH = 7.4): 2.5180318
• Log P: 2.553088
• 摩尔折射率: 111.9532 cm^3
• 极化性: 43.00434 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: 1.69
• LOG S: -1.61
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6