1-({1-[6-(3-methoxyphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 510851
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C23H27N3O3/c1-29-20-5-2-4-18(14-20)21-8-7-19(15-24-21)23(28)25-12-9-17(10-13-25)16-26-11-3-6-22(26)27/h2,4-5,7-8,14-15,17H,3,6,9-13,16H2,1H3
• InChIKey: WOJBZXVTPNEHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[6-(3-methoxyphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[6-(3-methoxyphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-[(1-{[6-(3-methoxyphenyl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8691907
• LogD (pH = 7.4): 1.8702607
• Log P: 1.8702744
• Molar Refractivity: 111.4359 cm^3
• Polarizability: 43.896297 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.98
• LOG S: -2.91
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5