dimethyl(2-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}ethyl)amine

• ChemBase编号: 592829
• 分子式: C14H26N4
• 平均质量: 250.38304
• 单一同位素质量: 250.21574685
• SMILES: c1(n(cnc1)C)CN1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1Cc1cncn1C)C
• InChI: InChI=1S/C14H26N4/c1-16(2)9-7-13-6-4-5-8-18(13)11-14-10-15-12-17(14)3/h10,12-13H,4-9,11H2,1-3H3
• InChIKey: CCPWOIJBJCFJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{1-[(3-methylimidazol-4-yl)methyl]piperidin-2-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-2-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.8768508
• LogD (pH = 7.4): -1.5510415
• Log P: 0.9285872
• 摩尔折射率: 77.0264 cm^3
• 极化性: 29.649569 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: 3
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.38
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5