(1-methyl-1H-imidazol-2-yl)(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 395392
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2n(cnc2)C(C)C)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1cncn1C(C)C
• InChI: InChI=1S/C17H27N5O/c1-13(2)22-12-18-10-15(22)11-21-7-4-14(5-8-21)16(23)17-19-6-9-20(17)3/h6,9-10,12-14,16,23H,4-5,7-8,11H2,1-3H3
• InChIKey: SEKMKQWYHBDSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: {1-[(3-isopropylimidazol-4-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(1-isopropyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7503641
• LogD (pH = 7.4): 0.07653151
• Log P: 0.606695
• 摩尔折射率: 91.5758 cm^3
• 极化性: 35.058037 Å^3
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -1.8
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5