(1-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 313301
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(n(ccn1)C)CN1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C16H28N4O/c1-18-10-6-17-16(18)12-19-7-2-3-15(11-19)20-8-4-14(13-21)5-9-20/h6,10,14-15,21H,2-5,7-9,11-13H2,1H3
• InChIKey: CIEDEPJPUAWNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: {1'-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4188807
• LogD (pH = 7.4): -1.6132321
• Log P: 0.3558845
• 摩尔折射率: 85.5518 cm^3
• 极化性: 33.21403 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -1.31
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4