N-[(3-methoxyphenyl)methyl]-3-[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]propanamide

• ChemBase ID: 364355
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: C(#Cc1ccccc1)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C25H30N2O2/c1-29-24-13-5-10-23(18-24)19-26-25(28)15-14-22-12-7-17-27(20-22)16-6-11-21-8-3-2-4-9-21/h2-5,8-10,13,18,22H,7,12,14-17,19-20H2,1H3,(H,26,28)
• InChIKey: KRTKMINUDJVRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.454086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7949854
• LogD (pH = 7.4): 3.5433946
• Log P: 4.156256
• Molar Refractivity: 115.5083 cm^3
• Polarizability: 45.458366 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -4.97
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8