3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(3,5-dimethoxyphenyl)methyl]piperidine

• ChemBase编号: 627577
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(Cc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2nccn2CC2CCC2)cc(c1)OC
• InChI: InChI=1S/C22H31N3O2/c1-26-20-11-18(12-21(13-20)27-2)14-24-9-4-7-19(16-24)22-23-8-10-25(22)15-17-5-3-6-17/h8,10-13,17,19H,3-7,9,14-16H2,1-2H3
• InChIKey: OHECHBVMPBYVGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1731053
• LogD (pH = 7.4): 2.2645328
• Log P: 3.4783263
• 摩尔折射率: 108.0045 cm^3
• 极化性: 41.93637 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.59
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7