1'-(1H-1,2,3-triazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase ID: 630901
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(C(=O)N2CCC3(c4c(CC3)cccc4)CC2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C16H18N4O/c21-15(14-11-17-19-18-14)20-9-7-16(8-10-20)6-5-12-3-1-2-4-13(12)16/h1-4,11H,5-10H2,(H,17,18,19)
• InChIKey: BAZPEBPSHVHIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(1H-1,2,3-triazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC Traditional name: 1'-(3H-1,2,3-triazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]
• Synonyms: 1'-(1H-1,2,3-triazol-5-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.132507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6469575
• LogD (pH = 7.4): 0.6072966
• Log P: 1.7354794
• Molar Refractivity: 81.3514 cm^3
• Polarizability: 30.055035 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -2.69
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1