3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid

• ChemBase ID: 510405
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: N1(C(=O)CCn2nccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)CCn1cccn1
• InChI: InChI=1S/C19H31N5O3/c1-21-11-13-22(14-12-21)17-5-9-23(15-16(17)3-4-19(26)27)18(25)6-10-24-8-2-7-20-24/h2,7-8,16-17H,3-6,9-15H2,1H3,(H,26,27)/t16-,17+/m1/s1
• InChIKey: DOTZJHUITPJWCB-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.024636
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0605562
• LogD (pH = 7.4): -3.0611367
• Log P: -3.0526538
• Molar Refractivity: 114.146 cm^3
• Polarizability: 39.945297 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.56
• LOG S: -2.78
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 7