dimethyl(3-{2-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase ID: 588892
• Molecular Formular: C20H28N8
• Molecular Mass: 380.48992
• Monoisotopic Mass: 380.24369294
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C20H28N8/c1-25(2)12-7-14-26-15-11-21-19(26)17-8-6-13-27(16-17)20-22-23-24-28(20)18-9-4-3-5-10-18/h3-5,9-11,15,17H,6-8,12-14,16H2,1-2H3
• InChIKey: YEYAHNQOHUKCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{2-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC Traditional name: dimethyl(3-{2-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• Synonyms: N,N-dimethyl-3-{2-[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8084625
• LogD (pH = 7.4): 0.18268451
• Log P: 2.5354488
• Molar Refractivity: 113.7137 cm^3
• Polarizability: 42.252308 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.51
• LOG S: -2.26
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 7