(2R)-2-amino-3-phenyl-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 818253
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H](Cc2ccccc2)N)CC1)Cc1cnccc1
• Canonical SMILES: O=C([C@@H](Cc1ccccc1)N)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C23H27N5O/c24-21(15-18-5-2-1-3-6-18)23(29)27-12-8-20(9-13-27)22-26-11-14-28(22)17-19-7-4-10-25-16-19/h1-7,10-11,14,16,20-21H,8-9,12-13,15,17,24H2/t21-/m1/s1
• InChIKey: QRQNFHQCZVFBAF-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-phenyl-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: (2R)-2-amino-3-phenyl-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: ((1R)-1-benzyl-2-oxo-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.497509
• LogD (pH = 7.4): 0.9944069
• Log P: 1.7227982
• Molar Refractivity: 113.276 cm^3
• Polarizability: 43.93457 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -2.15
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6