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

• ChemBase编号: 484007
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: c1(c(nc[nH]1)C)CN1CC(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H25N3/c1-15-18(20-14-19-15)13-21-11-5-8-17(12-21)10-9-16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3,(H,19,20)
• InChIKey: DKMSTILZLFPFPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.13062693
• LogD (pH = 7.4): 1.6789516
• Log P: 3.085824
• 摩尔折射率: 87.9351 cm^3
• 极化性: 33.987785 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.86
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5