4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylpiperidin-4-ol

• ChemBase编号: 604310
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)C2(CCN(CC2)C)O)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H24N4O2/c1-18-9-4-15(21,5-10-18)14(20)19-8-2-3-12(11-19)13-16-6-7-17-13/h6-7,12,21H,2-5,8-11H2,1H3,(H,16,17)
• InChIKey: FVWCPUDAKDAWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylpiperidin-4-ol
• IUPAC传统名: 4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylpiperidin-4-ol
• 别名: 4-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.491231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.155337
• LogD (pH = 7.4): -1.6687043
• Log P: -0.7150266
• 摩尔折射率: 80.4901 cm^3
• 极化性: 31.153708 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.92
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2