N-({1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase ID: 322871
• Molecular Formular: C17H26ClN3O
• Molecular Mass: 323.86084
• Monoisotopic Mass: 323.17644015
• SMILES: N1(Cc2c(Cl)cncc2)CC(CNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCCN(C1)Cc1ccncc1Cl
• InChI: InChI=1S/C17H26ClN3O/c1-17(2,3)16(22)20-9-13-5-4-8-21(11-13)12-14-6-7-19-10-15(14)18/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3,(H,20,22)
• InChIKey: LDJJVJSQEFAEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-({1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• Synonyms: N-({1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.79
• LOG S: -3.09
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 90.4958 cm^3
• Polarizability: 35.414936 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.957126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5985404
• LogD (pH = 7.4): 2.25326
• Log P: 2.632733