N-[(3-methoxyphenyl)methyl]-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 393001
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)c2cnccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-28-20-8-2-5-18(13-20)14-24-21(26)10-9-17-6-4-12-25(16-17)22(27)19-7-3-11-23-15-19/h2-3,5,7-8,11,13,15,17H,4,6,9-10,12,14,16H2,1H3,(H,24,26)
• InChIKey: LTCPCCLSIRFEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(3-pyridinylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8163904
• LogD (pH = 7.4): 1.821273
• Log P: 1.8213357
• Molar Refractivity: 108.0486 cm^3
• Polarizability: 41.427883 Å^3
• Polar Surface Area: 71.53 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: 1.39
• LOG S: -4.1
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6