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

• ChemBase ID: 447330
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: N1([C@@H]2[C@@H](CN(Cc3nc[nH]c3)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C17H29N5O2/c1-20-6-8-22(9-7-20)16-4-5-21(12-15-10-18-13-19-15)11-14(16)2-3-17(23)24/h10,13-14,16H,2-9,11-12H2,1H3,(H,18,19)(H,23,24)/t14-,16+/m1/s1
• InChIKey: FVIOXHBEVJDSAK-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6676533
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.373251
• LogD (pH = 7.4): -3.0744503
• Log P: -2.9849522
• Molar Refractivity: 93.8183 cm^3
• Polarizability: 36.561497 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: -1.17
• LOG S: -2.72
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 6