N-[(2S)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopropan-2-yl]acetamide

• ChemBase编号: 859301
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@@H](NC(=O)C)C)CC1)c1cc(ccc1)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-13-5-4-6-17(11-13)18-12-21-23-19(18)16-7-9-24(10-8-16)20(26)14(2)22-15(3)25/h4-6,11-12,14,16H,7-10H2,1-3H3,(H,21,23)(H,22,25)/t14-/m0/s1
• InChIKey: NKYTVLPYEDHGKU-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-1-oxopropan-2-yl]acetamide
• 别名: N-((1S)-1-methyl-2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.836644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4585457
• LogD (pH = 7.4): 1.4586099
• Log P: 1.4586121
• 摩尔折射率: 102.1616 cm^3
• 极化性: 39.951324 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4