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

• ChemBase ID: 427412
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(nn(c1)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H31N5O3/c1-14-16(13-22(3)20-14)19(27)24-7-6-17(15(12-24)4-5-18(25)26)23-10-8-21(2)9-11-23/h13,15,17H,4-12H2,1-3H3,(H,25,26)/t15-,17+/m1/s1
• InChIKey: BNXSRQKKWQPUJD-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6627846
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9822352
• LogD (pH = 7.4): -2.9911816
• Log P: -2.9789073
• Molar Refractivity: 115.2097 cm^3
• Polarizability: 39.58386 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: -1.28
• LOG S: -2.17
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5