2-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]pyridine-4-carboxamide

• ChemBase ID: 549687
• Molecular Formular: C20H22ClN3O
• Molecular Mass: 355.86118
• Monoisotopic Mass: 355.14514002
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)c2cc(ncc2)Cl)CCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22ClN3O/c21-19-12-16(7-8-22-19)20(25)23-17-6-3-9-24(13-17)18-10-14-4-1-2-5-15(14)11-18/h1-2,4-5,7-8,12,17-18H,3,6,9-11,13H2,(H,23,25)
• InChIKey: IFKHTZFZEAXVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]pyridine-4-carboxamide
• Synonyms: 2-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3856364
• LogD (pH = 7.4): 2.1388853
• Log P: 3.2511106
• Molar Refractivity: 101.32 cm^3
• Polarizability: 38.432087 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -4.9
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3