4-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 765961
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(C2Cc3c(C2)cccc3)CC(C(=O)NCc2ccncc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)C1Cc2c(C1)cccc2)NCc1ccncc1
• InChI: InChI=1S/C20H24N4O/c25-20(23-13-15-5-7-21-8-6-15)19-14-24(10-9-22-19)18-11-16-3-1-2-4-17(16)12-18/h1-8,18-19,22H,9-14H2,(H,23,25)
• InChIKey: BARWMGKPYKHCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• Synonyms: 4-(2,3-dihydro-1H-inden-2-yl)-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.236524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9661028
• LogD (pH = 7.4): -0.3303841
• Log P: 1.3805047
• Molar Refractivity: 98.0954 cm^3
• Polarizability: 38.248405 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -1.54
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4