N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-hydroxy-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 388737
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)c1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33N3O3/c30-25-8-7-22(16-27-25)26(31)29(18-24-6-3-13-32-24)17-19-9-11-28(12-10-19)23-14-20-4-1-2-5-21(20)15-23/h1-2,4-5,7-8,16,19,23-24H,3,6,9-15,17-18H2,(H,27,30)
• InChIKey: UXEBKNWKZPJCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-hydroxy-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-hydroxy-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-6-hydroxy-N-(tetrahydro-2-furanylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.305123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.02738046
• LogD (pH = 7.4): 1.2403301
• Log P: 3.0781198
• Molar Refractivity: 125.9385 cm^3
• Polarizability: 48.123394 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -4.99
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6