N-(2,3-dihydro-1H-inden-5-yl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 685651
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: C(=O)(N1CCC(c2ncncc2)CC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncn1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H22N4O/c24-19(22-17-5-4-14-2-1-3-16(14)12-17)23-10-7-15(8-11-23)18-6-9-20-13-21-18/h4-6,9,12-13,15H,1-3,7-8,10-11H2,(H,22,24)
• InChIKey: KNXXFVCXRDFLQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-5-yl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-5-yl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-5-yl)-4-pyrimidin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.809983
• LogD (pH = 7.4): 2.8100097
• Log P: 2.8100102
• Molar Refractivity: 95.3243 cm^3
• Polarizability: 35.42202 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.28
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2