1-methyl-4-[2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]piperidine

• ChemBase编号: 860910
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(n(C2CCN(CC2)C)ccn1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nccn1C1CCN(CC1)C
• InChI: InChI=1S/C18H25N3O3/c1-20-8-5-14(6-9-20)21-10-7-19-18(21)13-11-15(22-2)17(24-4)16(12-13)23-3/h7,10-12,14H,5-6,8-9H2,1-4H3
• InChIKey: HFBPKGMZEHQOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]piperidine
• IUPAC传统名: 1-methyl-4-[2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]piperidine
• 别名: 1-methyl-4-[2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.034824
• LogD (pH = 7.4): -0.12213753
• Log P: 1.6570145
• 摩尔折射率: 103.8518 cm^3
• 极化性: 36.72727 Å^3
• 极化表面积: 48.75 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: 0
• Log P: 2.28
• LOG S: -2.56
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 5