1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 642404
• Molecular Formular: C18H21N7OS
• Molecular Mass: 383.47064
• Monoisotopic Mass: 383.15282933
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3nc(sc3)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1csc(n1)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H21N7OS/c1-13-20-16(11-27-13)10-24-8-6-14(7-9-24)18(26)21-15-2-4-17(5-3-15)25-12-19-22-23-25/h2-5,11-12,14H,6-10H2,1H3,(H,21,26)
• InChIKey: QOSVWVXLTCXTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945746
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.41451475
• LogD (pH = 7.4): 1.095825
• Log P: 1.3228089
• Molar Refractivity: 107.3217 cm^3
• Polarizability: 39.691902 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -2.73
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5