1-(carbamoylmethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 703431
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c([nH]cc1C)C(NC(=O)C1CCN(CC(=O)N)CC1)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C15H25N5O2/c1-3-12(14-17-8-10(2)18-14)19-15(22)11-4-6-20(7-5-11)9-13(16)21/h8,11-12H,3-7,9H2,1-2H3,(H2,16,21)(H,17,18)(H,19,22)
• InChIKey: HEFFWJOYYSHSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.145173
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1634407
• LogD (pH = 7.4): -1.0350055
• Log P: -0.74711937
• 摩尔折射率: 83.4995 cm^3
• 极化性: 32.403873 Å^3
• 极化表面积: 104.11 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: 3
• Log P: -0.87
• LOG S: -2.01
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6