N-(5-chloro-2-methoxyphenyl)-3-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 749961
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: N1(c2ncccn2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)c1ncccn1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-26-17-7-6-15(20)12-16(17)23-18(25)8-5-14-4-2-11-24(13-14)19-21-9-3-10-22-19/h3,6-7,9-10,12,14H,2,4-5,8,11,13H2,1H3,(H,23,25)
• InChIKey: XJKDIABSOLAIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-pyrimidinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4992366
• LogD (pH = 7.4): 3.5014417
• Log P: 3.501475
• Molar Refractivity: 104.1232 cm^3
• Polarizability: 38.875153 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -5.75
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5