1-(pyridin-3-ylmethyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine

• ChemBase ID: 728754
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCN(Cc3cnccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H21N7O/c27-19(18-5-3-16(4-6-18)14-26-15-21-22-23-26)25-10-8-24(9-11-25)13-17-2-1-7-20-12-17/h1-7,12,15H,8-11,13-14H2
• InChIKey: QBWWNYFCRCDLNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine
• Synonyms: 1-(pyridin-3-ylmethyl)-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.12858795
• LogD (pH = 7.4): 0.6963757
• Log P: 0.72909755
• Molar Refractivity: 115.5248 cm^3
• Polarizability: 38.285553 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.46
• LOG S: -1.47
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5