1-(propan-2-yl)-4-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}piperidine

• ChemBase ID: 792020
• Molecular Formular: C15H25N7
• Molecular Mass: 303.4059
• Monoisotopic Mass: 303.21714384
• SMILES: n1n[nH]c(n1)CCCn1c(ncc1)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)c1nccn1CCCc1nnn[nH]1)C
• InChI: InChI=1S/C15H25N7/c1-12(2)21-9-5-13(6-10-21)15-16-7-11-22(15)8-3-4-14-17-19-20-18-14/h7,11-13H,3-6,8-10H2,1-2H3,(H,17,18,19,20)
• InChIKey: NZGJSGPFQBBETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-4-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}piperidine
• IUPAC Traditional name: 1-isopropyl-4-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]imidazol-2-yl}piperidine
• Synonyms: 1-isopropyl-4-{1-[3-(1H-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.052825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8813839
• LogD (pH = 7.4): -1.011718
• Log P: -0.94876516
• Molar Refractivity: 88.8985 cm^3
• Polarizability: 32.627758 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -1.04
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6