2-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 456116
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC(c2n(ccn2)CCCC)CC1)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H30N4O/c1-4-5-9-24-12-8-21-20(24)17-6-10-23(11-7-17)14-18-16(3)19(25)15(2)13-22-18/h8,12-13,17H,4-7,9-11,14H2,1-3H3,(H,22,25)
• InChIKey: BCUUMJTUURZEEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{[4-(1-butylimidazol-2-yl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-{[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05510263
• LogD (pH = 7.4): 2.1505501
• Log P: 2.750634
• Molar Refractivity: 103.3822 cm^3
• Polarizability: 39.086536 Å^3
• Polar Surface Area: 50.16 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: 2.6
• LOG S: -2.91
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 6