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

• ChemBase编号: 703917
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1(c(ncc1)C1CCN(CC1)C)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(Cn2ccnc2C2CCN(CC2)C)cc(c1OC)OC
• InChI: InChI=1S/C19H27N3O3/c1-21-8-5-15(6-9-21)19-20-7-10-22(19)13-14-11-16(23-2)18(25-4)17(12-14)24-3/h7,10-12,15H,5-6,8-9,13H2,1-4H3
• InChIKey: KFUSJUDNQYFTTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6401758
• LogD (pH = 7.4): 0.5883944
• Log P: 1.9396018
• 摩尔折射率: 98.0787 cm^3
• 极化性: 37.8224 Å^3
• 极化表面积: 48.75 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: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.15
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6