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

• ChemBase编号: 547002
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(NC(=O)C2CCN(C(=O)C3CCC3)CC2)C(C)C)n(ccn1)C
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)C1CCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-13(2)16(17-20-9-12-22(17)3)21-18(24)14-7-10-23(11-8-14)19(25)15-5-4-6-15/h9,12-16H,4-8,10-11H2,1-3H3,(H,21,24)
• InChIKey: PZICYRVAURYCOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9835294
• LogD (pH = 7.4): 1.4754926
• Log P: 1.4903779
• 摩尔折射率: 96.6409 cm^3
• 极化性: 37.494873 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.5
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5