1-{1-[6-(3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase ID: 380931
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2cnc(c3cc(OC)ccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C23H28N2O3/c1-16(2)12-22(26)19-7-5-11-25(15-19)23(27)18-9-10-21(24-14-18)17-6-4-8-20(13-17)28-3/h4,6,8-10,13-14,16,19H,5,7,11-12,15H2,1-3H3
• InChIKey: CKVOJOPGPFFYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[6-(3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC Traditional name: 1-{1-[6-(3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• Synonyms: 1-(1-{[6-(3-methoxyphenyl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.92443
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9186544
• LogD (pH = 7.4): 3.9197237
• Log P: 3.9197376
• Molar Refractivity: 109.5558 cm^3
• Polarizability: 43.497837 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -4.02
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6