3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 392604
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCCC(C1)Cn1ccnc1C)OC
• InChI: InChI=1S/C20H29N3O3/c1-15-21-7-9-23(15)13-16-6-5-8-22(12-16)14-18-19(25-3)10-17(24-2)11-20(18)26-4/h7,9-11,16H,5-6,8,12-14H2,1-4H3
• InChIKey: UHNPQJYBYLSULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[(2-methylimidazol-1-yl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine
• 别名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(2,4,6-trimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2160491
• LogD (pH = 7.4): 1.1026413
• Log P: 1.9819396
• 摩尔折射率: 102.5227 cm^3
• 极化性: 39.658836 Å^3
• 极化表面积: 48.75 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: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.11
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 7