4-cyclohexyl-N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase ID: 817665
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2CCN(CC2)C2CCCCC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C19H27N7O/c1-15-21-22-23-26(15)18-9-7-16(8-10-18)20-19(27)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h7-10,17H,2-6,11-14H2,1H3,(H,20,27)
• InChIKey: BDHPTUUAPCLUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-cyclohexyl-N-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]piperazine-1-carboxamide
• Synonyms: 4-cyclohexyl-N-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52152514
• LogD (pH = 7.4): 1.2525243
• Log P: 2.1316419
• Molar Refractivity: 107.831 cm^3
• Polarizability: 40.079967 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -3.64
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3