3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 692989
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C22H27FN4O2/c1-14-11-18(23)7-8-19(14)26-21(28)9-6-17-5-4-10-27(13-17)22(29)20-12-15(2)24-16(3)25-20/h7-8,11-12,17H,4-6,9-10,13H2,1-3H3,(H,26,28)
• InChIKey: OVHMVFVIBTURLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2709582
• LogD (pH = 7.4): 3.2710617
• Log P: 3.271063
• 摩尔折射率: 111.4539 cm^3
• 极化性: 41.15766 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: 1.98
• LOG S: -5.62
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5