1-cyclobutanecarbonyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 590075
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(CCCc2cn(nc2)C)C)CC1
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H30N4O2/c1-21(10-4-5-15-13-20-22(2)14-15)18(24)17-8-11-23(12-9-17)19(25)16-6-3-7-16/h13-14,16-17H,3-12H2,1-2H3
• InChIKey: RMVYJLNVXYJDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2404071
• LogD (pH = 7.4): 1.2405106
• Log P: 1.2405119
• 摩尔折射率: 109.129 cm^3
• 极化性: 37.489586 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.38
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6