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

• ChemBase ID: 858806
• Molecular Formular: C22H22N6OS
• Molecular Mass: 418.51468
• Monoisotopic Mass: 418.15758035
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3sc4c(c3)cccc4)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cc2c(s1)cccc2)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C22H22N6OS/c29-22(24-18-5-7-19(8-6-18)28-15-23-25-26-28)16-9-11-27(12-10-16)14-20-13-17-3-1-2-4-21(17)30-20/h1-8,13,15-16H,9-12,14H2,(H,24,29)
• InChIKey: WHZAHSVWNYBMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-2-ylmethyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1-benzothiophen-2-ylmethyl)-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(1-benzothien-2-ylmethyl)-N-[4-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21904011
• LogD (pH = 7.4): 1.7619789
• Log P: 3.4679437
• Molar Refractivity: 121.319 cm^3
• Polarizability: 46.30082 Å^3
• Polar Surface Area: 75.94 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: 3.73
• LOG S: -5.05
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5