N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 317502
• Molecular Formular: C24H28F2N2O3
• Molecular Mass: 430.4875264
• Monoisotopic Mass: 430.20679921
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H28F2N2O3/c1-31-20-8-4-17(5-9-20)14-24(30)28-12-2-3-18(16-28)7-11-23(29)27-15-19-6-10-21(25)22(26)13-19/h4-6,8-10,13,18H,2-3,7,11-12,14-16H2,1H3,(H,27,29)
• InChIKey: GQGSCKSWTYWROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[(4-methoxyphenyl)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.209801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.304577
• LogD (pH = 7.4): 3.3045774
• Log P: 3.3045774
• Molar Refractivity: 114.6897 cm^3
• Polarizability: 43.73812 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.63
• LOG S: -5.42
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7