N-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 354697
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(c1cnccc1)NCC1CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C21H26N4O2/c1-16(26)24-20-8-6-17(7-9-20)14-25-11-3-4-18(15-25)12-23-21(27)19-5-2-10-22-13-19/h2,5-10,13,18H,3-4,11-12,14-15H2,1H3,(H,23,27)(H,24,26)
• InChIKey: IFXCJAIWRBZZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-({1-[4-(acetylamino)benzyl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6748363
• LogD (pH = 7.4): 0.048308037
• Log P: 1.3210368
• Molar Refractivity: 107.5221 cm^3
• Polarizability: 40.421276 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.83
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6