N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 819637
• Molecular Formular: C19H26N6OS
• Molecular Mass: 386.51434
• Monoisotopic Mass: 386.18888048
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C19H26N6OS/c1-24-18(21-22-23-24)27-12-9-20-17(26)19(25-10-5-2-6-11-25)13-15-7-3-4-8-16(15)14-19/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,20,26)
• InChIKey: DIFAYSZMIKOEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-(1-piperidinyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13539234
• LogD (pH = 7.4): 1.8862035
• Log P: 2.5101578
• Molar Refractivity: 121.3218 cm^3
• Polarizability: 41.362576 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.22
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6