N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 458381
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: n1(c2cc(C(=O)NC3CN(C4Cc5c(C4)cccc5)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H25N5O/c29-23(19-7-3-9-21(13-19)28-15-24-25-16-28)26-20-8-4-10-27(14-20)22-11-17-5-1-2-6-18(17)12-22/h1-3,5-7,9,13,15-16,20,22H,4,8,10-12,14H2,(H,26,29)
• InChIKey: ZRKUSSKSKPZHQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52621126
• LogD (pH = 7.4): 1.1988744
• Log P: 2.447274
• Molar Refractivity: 125.7754 cm^3
• Polarizability: 43.610535 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -5.25
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4