N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 485983
• Molecular Formular: C21H24ClN3O3
• Molecular Mass: 401.88656
• Monoisotopic Mass: 401.15061932
• SMILES: N1(C(=O)c2cnccc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H24ClN3O3/c1-28-19-8-7-17(12-18(19)22)24-20(26)9-6-15-4-3-11-25(14-15)21(27)16-5-2-10-23-13-16/h2,5,7-8,10,12-13,15H,3-4,6,9,11,14H2,1H3,(H,24,26)
• InChIKey: RGSJHSPLNRTUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-[1-(3-pyridinylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7135305
• LogD (pH = 7.4): 2.7184129
• Log P: 2.7184756
• Molar Refractivity: 109.7992 cm^3
• Polarizability: 41.490543 Å^3
• Polar Surface Area: 71.53 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: 2.44
• LOG S: -5.2
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5