3-[(3R,4S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 414017
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: c1(n(ccn1)CC)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CCn1ccnc1CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H33N5O2/c1-3-23-9-7-20-18(23)15-22-8-6-17(16(14-22)4-5-19(25)26)24-12-10-21(2)11-13-24/h7,9,16-17H,3-6,8,10-15H2,1-2H3,(H,25,26)/t16-,17+/m1/s1
• InChIKey: MWYSLJFWVMZDBC-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[(1-ethylimidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5099006
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6024232
• LogD (pH = 7.4): -2.4489212
• Log P: -2.402131
• Molar Refractivity: 103.3128 cm^3
• Polarizability: 40.160385 Å^3
• Polar Surface Area: 64.84 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: 0.1
• LOG S: -4.01
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 7