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

• ChemBase编号: 746423
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C26H33N3O2/c1-31-24-12-10-23(11-13-24)29-18-16-27-25(29)19-28-17-6-15-26(20-28,21-30)14-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-13,16,18,30H,5-6,9,14-15,17,19-21H2,1H3
• InChIKey: SERAQPMJCDEBIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.491458
• LogD (pH = 7.4): 4.055078
• Log P: 4.3733807
• 摩尔折射率: 135.0237 cm^3
• 极化性: 49.31176 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -3.87
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8