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

• ChemBase编号: 603122
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cc(ccc2)CCN)CCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H28N4/c23-11-10-17-5-3-6-18(13-17)15-26-12-4-7-19(16-26)14-22-24-20-8-1-2-9-21(20)25-22/h1-3,5-6,8-9,13,19H,4,7,10-12,14-16,23H2,(H,24,25)
• InChIKey: GCMAUOMMBFGCJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.518764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.6227214
• LogD (pH = 7.4): -1.2039505
• Log P: 3.2746525
• 摩尔折射率: 107.4746 cm^3
• 极化性: 43.08236 Å^3
• 极化表面积: 57.94 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: 2
• Log P: 3.05
• LOG S: -3.34
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 6