3-[(3R,4S)-1-{[(4-methylphenyl)methyl]carbamoyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 330181
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: N1(C(=O)NCc2ccc(cc2)C)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)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H34N4O3/c1-17-3-5-18(6-4-17)15-23-22(29)26-10-9-20(19(16-26)7-8-21(27)28)25-13-11-24(2)12-14-25/h3-6,19-20H,7-16H2,1-2H3,(H,23,29)(H,27,28)/t19-,20+/m1/s1
• InChIKey: TYDJLGNDYGHTPD-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-{[(4-methylphenyl)methyl]carbamoyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-{[(4-methylphenyl)methyl]carbamoyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-{[(4-methylbenzyl)amino]carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0503917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2721598
• LogD (pH = 7.4): -1.2727121
• Log P: -1.2638118
• Molar Refractivity: 114.2715 cm^3
• Polarizability: 44.16784 Å^3
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -3.12
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 6