1-cyclobutanecarbonyl-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 852562
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCCc2nc(cc(n2)C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H28N4O2/c1-13-12-14(2)22-17(21-13)6-9-20-18(24)15-7-10-23(11-8-15)19(25)16-4-3-5-16/h12,15-16H,3-11H2,1-2H3,(H,20,24)
• InChIKey: FPWIHZPOGCNUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.467267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98674846
• LogD (pH = 7.4): 0.9875014
• Log P: 0.987511
• 摩尔折射率: 96.0303 cm^3
• 极化性: 36.97807 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.43
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5