(2S)-2-amino-1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase ID: 463117
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C(=O)(N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C21H25N5O2/c1-14-2-3-15-10-16(4-5-19(15)25-14)21(28)6-8-26(9-7-21)20(27)18(22)11-17-12-23-13-24-17/h2-5,10,12-13,18,28H,6-9,11,22H2,1H3,(H,23,24)/t18-/m0/s1
• InChIKey: CNQZGCOLLZQYAO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• Synonyms: 1-L-histidyl-4-(2-methylquinolin-6-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.036914
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.942369
• LogD (pH = 7.4): -0.69516224
• Log P: -0.11529578
• Molar Refractivity: 105.8482 cm^3
• Polarizability: 42.465015 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.44
• LOG S: -2.34
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 4