3-[(3R,4S)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 463022
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H33N5O3/c1-4-16-14(2)19(22-21-16)20(28)25-8-7-17(15(13-25)5-6-18(26)27)24-11-9-23(3)10-12-24/h15,17H,4-13H2,1-3H3,(H,21,22)(H,26,27)/t15-,17+/m1/s1
• InChIKey: PNUCAJXGFOCLCJ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Log P: -1.9687741
• 摩尔折射率: 109.5393 cm^3
• 极化性: 41.42336 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.6855836
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9723547
• LogD (pH = 7.4): -1.9787561

Provided by Chembridge

• Log P: -0.76
• LOG S: -2.71
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2