3-[2-(4-methoxyphenyl)ethyl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 413123
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(nc[nH]1)C)CN1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H27N3O/c1-15-19(21-14-20-15)13-22-11-3-4-17(12-22)6-5-16-7-9-18(23-2)10-8-16/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,20,21)
• InChIKey: KOHAIZVKOFCOSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28294864
• LogD (pH = 7.4): 1.528473
• Log P: 2.9281528
• 摩尔折射率: 94.3983 cm^3
• 极化性: 36.481647 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.74
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5