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

• ChemBase ID: 637816
• Molecular Formular: C24H30FN3O3
• Molecular Mass: 427.5117032
• Monoisotopic Mass: 427.22712006
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)c1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H30FN3O3/c25-22-6-2-1-4-20(22)16-27-11-9-18(10-12-27)15-28(17-21-5-3-13-31-21)24(30)19-7-8-23(29)26-14-19/h1-2,4,6-8,14,18,21H,3,5,9-13,15-17H2,(H,26,29)
• InChIKey: CVMDUKXSRCAUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.275322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62793183
• LogD (pH = 7.4): 2.3942463
• Log P: 3.117629
• Molar Refractivity: 118.4201 cm^3
• Polarizability: 44.995724 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.36
• LOG S: -4.14
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7