N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide

• ChemBase ID: 778853
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: C(=O)(NCC1CCN(Cc2ncc(cc2)CC)CC1)C(C)(C)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C19H31N3O/c1-5-15-6-7-17(20-12-15)14-22-10-8-16(9-11-22)13-21-18(23)19(2,3)4/h6-7,12,16H,5,8-11,13-14H2,1-4H3,(H,21,23)
• InChIKey: JHSPZBJDZXZTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide
• Synonyms: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.763066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9464681
• LogD (pH = 7.4): 2.6174948
• Log P: 3.0265937
• Molar Refractivity: 94.9098 cm^3
• Polarizability: 37.14561 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -1.91
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6