(1H-imidazol-2-ylmethyl)(methyl)({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 491722
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c([nH]cc1)CN(Cc1cc(OCCN2CCCCC2)ccc1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C19H28N4O/c1-22(16-19-20-8-9-21-19)15-17-6-5-7-18(14-17)24-13-12-23-10-3-2-4-11-23/h5-9,14H,2-4,10-13,15-16H2,1H3,(H,20,21)
• InChIKey: FANQMAHLQFFFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl)({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl)({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)amine
• 别名: (1H-imidazol-2-ylmethyl)methyl[3-(2-piperidin-1-ylethoxy)benzyl]amine

理论计算性质

JChem

• Acid pKa: 12.618547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8869681
• LogD (pH = 7.4): 0.7669064
• Log P: 2.3051515
• 摩尔折射率: 98.1194 cm^3
• 极化性: 38.159275 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.83
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8