4-{2-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1H-imidazol-1-yl}-1-methylpiperidine

• ChemBase编号: 657370
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(C2CCN(CC2)C)ccn1)c1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)c1nccn1C1CCN(CC1)C
• InChI: InChI=1S/C19H25N3O/c1-4-5-15-14-16(6-7-18(15)23-3)19-20-10-13-22(19)17-8-11-21(2)12-9-17/h4,6-7,10,13-14,17H,1,5,8-9,11-12H2,2-3H3
• InChIKey: LTVGHTRJWCBOSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1H-imidazol-1-yl}-1-methylpiperidine
• IUPAC传统名: 4-{2-[4-methoxy-3-(prop-2-en-1-yl)phenyl]imidazol-1-yl}-1-methylpiperidine
• 别名: 4-[2-(3-allyl-4-methoxyphenyl)-1H-imidazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6691886
• LogD (pH = 7.4): 1.2866689
• Log P: 3.0709276
• 摩尔折射率: 105.2127 cm^3
• 极化性: 37.00309 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.26
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5