N-(1H-imidazol-2-ylmethyl)-1-(2-methoxyphenyl)-N-methylpiperidin-4-amine

• ChemBase编号: 655033
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(c2c(OC)cccc2)CCC(N(Cc2ncc[nH]2)C)CC1
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H24N4O/c1-20(13-17-18-9-10-19-17)14-7-11-21(12-8-14)15-5-3-4-6-16(15)22-2/h3-6,9-10,14H,7-8,11-13H2,1-2H3,(H,18,19)
• InChIKey: GVCZWQMQTCSXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-1-(2-methoxyphenyl)-N-methylpiperidin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-1-(2-methoxyphenyl)-N-methylpiperidin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-1-(2-methoxyphenyl)-N-methylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.618504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33526698
• LogD (pH = 7.4): 1.205759
• Log P: 1.6295941
• 摩尔折射率: 89.2953 cm^3
• 极化性: 34.084133 Å^3
• 极化表面积: 44.39 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: 2.0
• LOG S: -2.1
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5