methyl[(4-methyl-1H-imidazol-2-yl)methyl][(1-methylpiperidin-3-yl)methyl]amine

• ChemBase编号: 638575
• 分子式: C13H24N4
• 平均质量: 236.35646
• 单一同位素质量: 236.20009679
• SMILES: n1c([nH]cc1C)CN(CC1CN(CCC1)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)CC1CCCN(C1)C
• InChI: InChI=1S/C13H24N4/c1-11-7-14-13(15-11)10-17(3)9-12-5-4-6-16(2)8-12/h7,12H,4-6,8-10H2,1-3H3,(H,14,15)
• InChIKey: FMCCOKCNGBHMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl][(1-methylpiperidin-3-yl)methyl]amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl][(1-methylpiperidin-3-yl)methyl]amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.716757
• LogD (pH = 7.4): -1.6697292
• Log P: 0.5296728
• 摩尔折射率: 71.6443 cm^3
• 极化性: 27.810831 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: 0.9
• LOG S: -0.69
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4