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

• ChemBase编号: 336851
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N(C(=O)C1CCN(C(=O)C2CCC2)CC1)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H28N4O2/c1-21-12-9-20-17(21)13-23(16-5-6-16)19(25)15-7-10-22(11-8-15)18(24)14-3-2-4-14/h9,12,14-16H,2-8,10-11,13H2,1H3
• InChIKey: IQQMKWXLOYXJEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17478254
• LogD (pH = 7.4): 0.7056987
• Log P: 0.723359
• 摩尔折射率: 95.2593 cm^3
• 极化性: 36.77289 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.35
• LOG S: -3.32
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5