3-(hydroxymethyl)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 539780
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O3/c1-23-15-5-3-14(4-6-15)20-10-8-18-16(20)11-19-9-2-7-17(22,12-19)13-21/h3-6,8,10,21-22H,2,7,9,11-13H2,1H3
• InChIKey: KWWVSOCHKYRJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.83770835
• LogD (pH = 7.4): 0.46370968
• Log P: 0.6024315
• 摩尔折射率: 98.0247 cm^3
• 极化性: 34.852562 Å^3
• 极化表面积: 70.75 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: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.76
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5