[(1-benzylpiperidin-4-yl)methyl](1H-imidazol-4-ylmethyl)methylamine

• ChemBase编号: 749995
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1c(c[nH]c1)CN(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1c[nH]cn1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H26N4/c1-21(14-18-11-19-15-20-18)12-17-7-9-22(10-8-17)13-16-5-3-2-4-6-16/h2-6,11,15,17H,7-10,12-14H2,1H3,(H,19,20)
• InChIKey: GHEBTPJFPNDNLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpiperidin-4-yl)methyl](1H-imidazol-4-ylmethyl)methylamine
• IUPAC传统名: [(1-benzylpiperidin-4-yl)methyl](1H-imidazol-4-ylmethyl)methylamine
• 别名: 1-(1-benzyl-4-piperidinyl)-N-(1H-imidazol-4-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.9089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4736304
• LogD (pH = 7.4): -0.42886713
• Log P: 2.0895245
• 摩尔折射率: 91.915 cm^3
• 极化性: 35.66353 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.99
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6