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

• ChemBase编号: 682769
• 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(ccn2)CCC)CC1)O
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H27N5O/c1-3-8-22-12-7-18-15(22)13-21-9-4-14(5-10-21)16(23)17-19-6-11-20(17)2/h6-7,11-12,14,16,23H,3-5,8-10,13H2,1-2H3
• InChIKey: BSGKEYQNCIBTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl})methanol
• IUPAC传统名: (1-methylimidazol-2-yl)({1-[(1-propylimidazol-2-yl)methyl]piperidin-4-yl})methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76691073
• LogD (pH = 7.4): 0.7281334
• Log P: 0.86580765
• 摩尔折射率: 91.1305 cm^3
• 极化性: 35.059082 Å^3
• 极化表面积: 59.11 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.32
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 6