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

• ChemBase ID: 404029
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(c2ncccn2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H26N4O2/c1-26-18-7-2-5-17(13-18)14-23-19(25)9-8-16-6-3-12-24(15-16)20-21-10-4-11-22-20/h2,4-5,7,10-11,13,16H,3,6,8-9,12,14-15H2,1H3,(H,23,25)
• InChIKey: OLOCTVRSHMEEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(2-pyrimidinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.206781
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6020966
• LogD (pH = 7.4): 2.604307
• Log P: 2.604335
• Molar Refractivity: 102.3726 cm^3
• Polarizability: 38.840927 Å^3
• Polar Surface Area: 67.35 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: 2.48
• LOG S: -4.72
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6