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

• ChemBase编号: 434451
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(CCn2c(ncc2)C)C)CC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCC1)CCn1ccnc1C
• InChI: InChI=1S/C18H28N4O2/c1-14-19-8-11-21(14)13-12-20(2)17(23)16-6-9-22(10-7-16)18(24)15-4-3-5-15/h8,11,15-16H,3-7,9-10,12-13H2,1-2H3
• InChIKey: NBQUVOYFZDRTTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.62674993
• LogD (pH = 7.4): 0.14359316
• Log P: 0.3849405
• 摩尔折射率: 92.6382 cm^3
• 极化性: 35.66232 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: 0.15
• LOG S: -3.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5