N-(3-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 732987
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(Cc2cnccc2)CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-6-2-5-19(14-20)23-21(25)8-7-17-9-12-24(13-10-17)16-18-4-3-11-22-15-18/h2-6,11,14-15,17H,7-10,12-13,16H2,1H3,(H,23,25)
• InChIKey: JLSRBGUIOLSXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-methoxyphenyl)-3-[1-(3-pyridinylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36999306
• LogD (pH = 7.4): 1.3248585
• Log P: 2.6798816
• Molar Refractivity: 104.7423 cm^3
• Polarizability: 40.110104 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.63
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6