1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 720106
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(nc[nH]1)C)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H25N3O/c1-14-5-7-17(8-6-14)22-12-16-4-3-9-21(10-16)11-18-15(2)19-13-20-18/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,19,20)
• InChIKey: DIMXVHYHBGIYSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18802552
• LogD (pH = 7.4): 1.6742488
• Log P: 2.515334
• 摩尔折射率: 89.7691 cm^3
• 极化性: 34.63796 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.07
• LOG S: -3.0
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5