1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 754099
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c(nc[nH]1)C)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H26N4O/c1-12-15(17-11-16-12)10-18-7-4-13(5-8-18)19-6-2-3-14(20)9-19/h11,13-14,20H,2-10H2,1H3,(H,16,17)
• InChIKey: SGQFDRHGRPLEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.9958515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.890111
• LogD (pH = 7.4): -2.889284
• Log P: -0.3501875
• 摩尔折射率: 80.9791 cm^3
• 极化性: 31.37643 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -0.21
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3