N-(3-methoxypropyl)-1-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 651794
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1(c(nc[nH]1)C)CN(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H28N4O/c1-13-15(17-12-16-13)11-19(7-4-10-20-3)14-5-8-18(2)9-6-14/h12,14H,4-11H2,1-3H3,(H,16,17)
• InChIKey: WTZHOTPSLILUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-N-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-amine
• 别名: N-(3-methoxypropyl)-1-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.055452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.046519
• LogD (pH = 7.4): -2.3231452
• Log P: -0.11266579
• 摩尔折射率: 83.3845 cm^3
• 极化性: 32.17876 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.99
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7