5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylpyridin-2-amine

• ChemBase编号: 829795
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H21N5O/c1-20(2)14-6-5-12(10-19-14)16(22)21-9-3-4-13(11-21)15-17-7-8-18-15/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,17,18)
• InChIKey: GJWAFUINUNYNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylpyridin-2-amine
• 别名: 5-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32971475
• LogD (pH = 7.4): 1.1421112
• Log P: 1.1862715
• 摩尔折射率: 86.5527 cm^3
• 极化性: 31.979269 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.87
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3