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

• ChemBase ID: 380924
• Molecular Formular: C21H37N5O2
• Molecular Mass: 391.55078
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8263106
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5011027
• LogD (pH = 7.4): -1.1854683
• Log P: -1.1193233
• Molar Refractivity: 113.3742 cm^3
• Polarizability: 43.83572 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.18
• LOG S: -5.13
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 8