N-[(2S)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-1-oxopropan-2-yl]acetamide

• ChemBase编号: 845805
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)[C@@H](NC(=O)C)C)CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN4O2/c1-13(24-15(3)27)21(28)26-10-4-5-17(12-26)20-19(11-23-14(2)25-20)16-6-8-18(22)9-7-16/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,24,27)/t13-,17?/m0/s1
• InChIKey: QVDQYUAUDFUVPF-CWQZNGJJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-1-oxopropan-2-yl]acetamide
• 别名: N-((1S)-2-{3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}-1-methyl-2-oxoethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.60338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9347978
• LogD (pH = 7.4): 1.9349228
• Log P: 1.9349269
• 摩尔折射率: 104.4317 cm^3
• 极化性: 41.009384 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.16
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4