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

• ChemBase编号: 587607
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N2CCC(N3CC(CO)CCC3)CC2)n(ccn1)C
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H26N4O2/c1-18-10-6-17-15(18)16(22)19-8-4-14(5-9-19)20-7-2-3-13(11-20)12-21/h6,10,13-14,21H,2-5,7-9,11-12H2,1H3
• InChIKey: GVMHOHPERQMKIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7683299
• LogD (pH = 7.4): -2.4341512
• Log P: -0.39898762
• 摩尔折射率: 86.1531 cm^3
• 极化性: 32.710297 Å^3
• 极化表面积: 61.6 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: 1
• Log P: -0.41
• LOG S: -2.4
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3