1-(1H-imidazol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 692870
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1c([nH]cc1)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ncc[nH]1)CCc1ccccc1
• InChI: InChI=1S/C18H26N4/c1-21(13-9-16-6-3-2-4-7-16)17-8-5-12-22(14-17)15-18-19-10-11-20-18/h2-4,6-7,10-11,17H,5,8-9,12-15H2,1H3,(H,19,20)
• InChIKey: XEEAHHONRAKSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-(1H-imidazol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 12.618916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6803734
• LogD (pH = 7.4): 0.1277341
• Log P: 2.3666823
• 摩尔折射率: 91.4804 cm^3
• 极化性: 35.587643 Å^3
• 极化表面积: 35.16 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: 2.79
• LOG S: -1.87
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6