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

• ChemBase ID: 427019
• Molecular Formular: C20H33N5O3
• Molecular Mass: 391.50772
• Monoisotopic Mass: 391.25833994
• SMILES: N1(C(=O)CCn2nccc2C)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)CCn1nccc1C
• InChI: InChI=1S/C20H33N5O3/c1-16-5-8-21-25(16)10-7-19(26)24-9-6-18(17(15-24)3-4-20(27)28)23-13-11-22(2)12-14-23/h5,8,17-18H,3-4,6-7,9-15H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: CWQGLRVKRMOSRF-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.032036
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8612444
• LogD (pH = 7.4): -2.8615785
• Log P: -2.8531713
• Molar Refractivity: 119.2957 cm^3
• Polarizability: 41.704082 Å^3
• Polar Surface Area: 81.91 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: -0.1
• LOG S: -3.28
• Polar Surface Area: 81.91 Å^2