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

• ChemBase ID: 516250
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)Cc1cnccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H25N7O/c21-18(10-17-12-23-14-25-17)20(28)26-7-3-16(4-8-26)19-24-6-9-27(19)13-15-2-1-5-22-11-15/h1-2,5-6,9,11-12,14,16,18H,3-4,7-8,10,13,21H2,(H,23,25)/t18-/m0/s1
• InChIKey: HQJWDVOTHVYZGH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.35
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: -0.73

JChem

• Molar Refractivity: 105.653 cm^3
• Polarizability: 40.74942 Å^3
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.09211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8799913
• LogD (pH = 7.4): -0.9744314
• Log P: -0.3658484