N-[4-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase ID: 542610
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(cc1)NC(=O)C)Cc1ccncc1
• InChI: InChI=1S/C22H30N4O/c1-3-26(16-20-10-12-23-13-11-20)22-5-4-14-25(17-22)15-19-6-8-21(9-7-19)24-18(2)27/h6-13,22H,3-5,14-17H2,1-2H3,(H,24,27)
• InChIKey: AMNYKURGRYWUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)phenyl]acetamide
• Synonyms: N-[4-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3550825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0654681
• LogD (pH = 7.4): 0.56066734
• Log P: 2.5001707
• Molar Refractivity: 111.8983 cm^3
• Polarizability: 42.814907 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -2.47
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6