3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 380924
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: n1c(cc([nH]1)CC(C)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C)C
• InChI: InChI=1S/C21H37N5O2/c1-16(2)12-18-13-19(23-22-18)15-25-7-6-20(17(14-25)4-5-21(27)28)26-10-8-24(3)9-11-26/h13,16-17,20H,4-12,14-15H2,1-3H3,(H,22,23)(H,27,28)/t17-,20+/m1/s1
• InChIKey: ZNYVKDUJGASOPV-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8263106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5011027
• LogD (pH = 7.4): -1.1854683
• Log P: -1.1193233
• 摩尔折射率: 113.3742 cm^3
• 极化性: 43.83572 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -5.13
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 8