2-(3-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 456685
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(n(cnc1c1ccccc1)CC1CN(CCC1)CCO)C=C(C)C
• Canonical SMILES: OCCN1CCCC(C1)Cn1cnc(c1C=C(C)C)c1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-17(2)13-20-21(19-8-4-3-5-9-19)22-16-24(20)15-18-7-6-10-23(14-18)11-12-25/h3-5,8-9,13,16,18,25H,6-7,10-12,14-15H2,1-2H3
• InChIKey: BYSIVQNUQVTYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{[5-(2-methylprop-1-en-1-yl)-4-phenylimidazol-1-yl]methyl}piperidin-1-yl)ethanol
• 别名: 2-(3-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.59324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30024266
• LogD (pH = 7.4): 1.3315988
• Log P: 3.2370887
• 摩尔折射率: 104.6556 cm^3
• 极化性: 41.430016 Å^3
• 极化表面积: 41.29 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: 3.71
• LOG S: -3.83
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6