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

• ChemBase ID: 778021
• Molecular Formular: C18H28ClN5O3
• Molecular Mass: 397.89962
• Monoisotopic Mass: 397.18806746
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)n(ncc1Cl)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C18H28ClN5O3/c1-21-7-9-23(10-8-21)15-5-6-24(12-13(15)3-4-16(25)26)18(27)17-14(19)11-20-22(17)2/h11,13,15H,3-10,12H2,1-2H3,(H,25,26)/t13-,15+/m1/s1
• InChIKey: LUFGNSUXIXKSAK-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.64423
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5894253
• LogD (pH = 7.4): -2.5976112
• Log P: -2.5862415
• Molar Refractivity: 115.3005 cm^3
• Polarizability: 39.79101 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.9
• LOG S: -2.64
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5