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

• ChemBase ID: 361856
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: C(=O)(N(C1CN(C2Cc3c(C2)cccc3)CCC1)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H28N4O/c1-27(25(30)21-9-4-10-22(17-21)29-14-6-12-26-29)23-11-5-13-28(18-23)24-15-19-7-2-3-8-20(19)16-24/h2-4,6-10,12,14,17,23-24H,5,11,13,15-16,18H2,1H3
• InChIKey: VGKLRVCUFRYVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8625206
• LogD (pH = 7.4): 2.5355883
• Log P: 3.9540558
• Molar Refractivity: 120.8692 cm^3
• Polarizability: 46.34232 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.11
• LOG S: -5.32
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4