4-(4-{1-[(1R,2S)-2-phenylcyclopropyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 528991
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: [C@H]1(n2c(c3nnn(c3)C3CCNCC3)ncc2)[C@@H](C1)c1ccccc1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-2-4-14(5-3-1)16-12-18(16)24-11-10-21-19(24)17-13-25(23-22-17)15-6-8-20-9-7-15/h1-5,10-11,13,15-16,18,20H,6-9,12H2/t16-,18+/m0/s1
• InChIKey: AFFDWTRPKXQHGX-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[(1R,2S)-2-phenylcyclopropyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[(1R,2S)-2-phenylcyclopropyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-(4-{1-[(1R*,2S*)-2-phenylcyclopropyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.141195
• LogD (pH = 7.4): -0.46508688
• Log P: 2.1441562
• Molar Refractivity: 117.8337 cm^3
• Polarizability: 37.515903 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -1.46
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4