N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase ID: 765493
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1c2c(ccc1)CCC2
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C16H20N2O/c1-12-8-10-18(11-9-12)16(19)17-15-7-3-5-13-4-2-6-14(13)15/h3,5,7-8H,2,4,6,9-11H2,1H3,(H,17,19)
• InChIKey: QKTKONJKQPYEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485269
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2201614
• LogD (pH = 7.4): 3.2201612
• Log P: 3.2201614
• Molar Refractivity: 79.6589 cm^3
• Polarizability: 29.223095 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.39
• LOG S: -3.96
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1