methyl[(1-methyl-1H-imidazol-2-yl)methyl][(1-phenylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 651071
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(n(ccn1)C)CN(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1nccn1C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C17H24N4/c1-19(14-17-18-9-11-20(17)2)12-15-8-10-21(13-15)16-6-4-3-5-7-16/h3-7,9,11,15H,8,10,12-14H2,1-2H3
• InChIKey: SLCKIKPVEVRGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl][(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl][(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13078278
• LogD (pH = 7.4): 1.6909404
• Log P: 2.0685303
• 摩尔折射率: 87.847 cm^3
• 极化性: 33.34119 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.67
• LOG S: -1.69
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5