3-[(3R,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 376678
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H31N5O2/c1-24-10-12-26(13-11-24)19-8-9-25(14-16(19)6-7-21(27)28)15-20-22-17-4-2-3-5-18(17)23-20/h2-5,16,19H,6-15H2,1H3,(H,22,23)(H,27,28)/t16-,19+/m1/s1
• InChIKey: FZSPKAXAHLDXEI-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-(1H-benzimidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1498632
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.91706
• LogD (pH = 7.4): -1.6466025
• Log P: -1.5900048
• Molar Refractivity: 109.6232 cm^3
• Polarizability: 44.062035 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.16
• LOG S: -5.07
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 6