1-(pyrrolidin-3-yl)-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazine

• ChemBase ID: 375554
• Molecular Formular: C16H23N7
• Molecular Mass: 313.40072
• Monoisotopic Mass: 313.20149377
• SMILES: c1(nn[nH]n1)c1ccc(CN2CCN(CC2)C2CCNC2)cc1
• Canonical SMILES: C1NCC(C1)N1CCN(CC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C16H23N7/c1-3-14(16-18-20-21-19-16)4-2-13(1)12-22-7-9-23(10-8-22)15-5-6-17-11-15/h1-4,15,17H,5-12H2,(H,18,19,20,21)
• InChIKey: YDFOMCIUZLDKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-3-yl)-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-(pyrrolidin-3-yl)-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazine
• Synonyms: 1-pyrrolidin-3-yl-4-[4-(2H-tetrazol-5-yl)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.731247
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.3511076
• LogD (pH = 7.4): -1.3418341
• Log P: -0.5548826
• Molar Refractivity: 103.304 cm^3
• Polarizability: 35.35259 Å^3
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.13
• LOG S: -1.68
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 4