2-(3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 683568
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1cn(cc1)CC1CN(Cc2cc(ccc2)CCN)CCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H26N4/c19-7-6-16-3-1-4-17(11-16)12-21-9-2-5-18(13-21)14-22-10-8-20-15-22/h1,3-4,8,10-11,15,18H,2,5-7,9,12-14,19H2
• InChIKey: QDJIQUNYQVEBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.939844
• LogD (pH = 7.4): -2.4975476
• Log P: 1.7463182
• 摩尔折射率: 91.9208 cm^3
• 极化性: 35.501423 Å^3
• 极化表面积: 47.08 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: 1.29
• LOG S: -1.47
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 6