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

• ChemBase ID: 646706
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H](N)CCCC)CC1)Cc1ccncc1
• Canonical SMILES: CCCC[C@@H](C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)N
• InChI: InChI=1S/C20H29N5O/c1-2-3-4-18(21)20(26)24-12-7-17(8-13-24)19-23-11-14-25(19)15-16-5-9-22-10-6-16/h5-6,9-11,14,17-18H,2-4,7-8,12-13,15,21H2,1H3/t18-/m0/s1
• InChIKey: CRXKGKFBBXZPIX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1310937
• LogD (pH = 7.4): 0.37784877
• Log P: 1.4781315
• Molar Refractivity: 102.383 cm^3
• Polarizability: 39.85851 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -1.65
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 7