3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]propanoic acid

• ChemBase ID: 420656
• Molecular Formular: C20H33N5O3
• Molecular Mass: 391.50772
• Monoisotopic Mass: 391.25833994
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cc(n[nH]1)C(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H33N5O3/c1-14(2)16-12-17(22-21-16)20(28)25-7-6-18(15(13-25)4-5-19(26)27)24-10-8-23(3)9-11-24/h12,14-15,18H,4-11,13H2,1-3H3,(H,21,22)(H,26,27)/t15-,18+/m1/s1
• InChIKey: RTFNMDHFGUPMRP-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7264712
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9430697
• LogD (pH = 7.4): -1.9515662
• Log P: -1.9391985
• Molar Refractivity: 109.0726 cm^3
• Polarizability: 41.49795 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.87
• LOG S: -2.62
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 6