3-{1-[4-(2-methoxyphenyl)benzoyl]piperidin-3-yl}propanamide

• ChemBase ID: 337327
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)c2ccc(c3c(OC)cccc3)cc2)CC(CCC(=O)N)CCC1
• Canonical SMILES: COc1ccccc1c1ccc(cc1)C(=O)N1CCCC(C1)CCC(=O)N
• InChI: InChI=1S/C22H26N2O3/c1-27-20-7-3-2-6-19(20)17-9-11-18(12-10-17)22(26)24-14-4-5-16(15-24)8-13-21(23)25/h2-3,6-7,9-12,16H,4-5,8,13-15H2,1H3,(H2,23,25)
• InChIKey: QNPGRXPVIHQLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(2-methoxyphenyl)benzoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-{1-[4-(2-methoxyphenyl)benzoyl]piperidin-3-yl}propanamide
• Synonyms: 3-{1-[(2'-methoxy-4-biphenylyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.069386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.738084
• LogD (pH = 7.4): 2.7380843
• Log P: 2.7380843
• Molar Refractivity: 105.8324 cm^3
• Polarizability: 41.84418 Å^3
• Polar Surface Area: 72.63 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -3.08
• Polar Surface Area: 72.63 Å^2