3-({1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl}amino)propanamide

• ChemBase ID: 789811
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(c2cc(c3cc(OC)ccc3)ccc2)CCC(CC1)NCCC(=O)N
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)N1CCC(CC1)NCCC(=O)N
• InChI: InChI=1S/C21H27N3O2/c1-26-20-7-3-5-17(15-20)16-4-2-6-19(14-16)24-12-9-18(10-13-24)23-11-8-21(22)25/h2-7,14-15,18,23H,8-13H2,1H3,(H2,22,25)
• InChIKey: XTHHKQQTFOAONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl}amino)propanamide
• IUPAC Traditional name: 3-({1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl}amino)propanamide
• Synonyms: N~3~-[1-(3'-methoxy-3-biphenylyl)-4-piperidinyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.448584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0955055
• LogD (pH = 7.4): -0.14103034
• Log P: 2.1226554
• Molar Refractivity: 104.8486 cm^3
• Polarizability: 41.70064 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -4.13
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7