[(1-benzylpyrrolidin-3-yl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 699786
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c([nH]cc1)CN(CC1CN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H24N4/c1-20(14-17-18-8-9-19-17)11-16-7-10-21(13-16)12-15-5-3-2-4-6-15/h2-6,8-9,16H,7,10-14H2,1H3,(H,18,19)
• InChIKey: DPCWYIRNDYRGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpyrrolidin-3-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(1-benzylpyrrolidin-3-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-(1-benzylpyrrolidin-3-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.619322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5515993
• LogD (pH = 7.4): -0.6790341
• Log P: 1.678207
• 摩尔折射率: 87.0644 cm^3
• 极化性: 33.818382 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: 1.48
• LOG S: -1.53
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6