N-{[2-(1H-imidazol-2-yl)phenyl]methyl}-N,1-dimethylpyrrolidin-3-amine

• ChemBase编号: 696682
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(ncc[nH]1)c1c(CN(C2CN(CC2)C)C)cccc1
• Canonical SMILES: CN1CCC(C1)N(Cc1ccccc1c1ncc[nH]1)C
• InChI: InChI=1S/C16H22N4/c1-19-10-7-14(12-19)20(2)11-13-5-3-4-6-15(13)16-17-8-9-18-16/h3-6,8-9,14H,7,10-12H2,1-2H3,(H,17,18)
• InChIKey: PIAYFOPLJOSSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-2-yl)phenyl]methyl}-N,1-dimethylpyrrolidin-3-amine
• IUPAC传统名: N-{[2-(1H-imidazol-2-yl)phenyl]methyl}-N,1-dimethylpyrrolidin-3-amine
• 别名: N-[2-(1H-imidazol-2-yl)benzyl]-N,1-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 12.600384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4948368
• LogD (pH = 7.4): -0.5493454
• Log P: 1.7877892
• 摩尔折射率: 93.2428 cm^3
• 极化性: 32.66626 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -0.96
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4