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

• ChemBase ID: 675500
• Molecular Formular: C22H26ClN3O4
• Molecular Mass: 431.91254
• Monoisotopic Mass: 431.16118401
• SMILES: C(=O)(N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1cccnc1OC)Cl
• InChI: InChI=1S/C22H26ClN3O4/c1-29-19-9-8-16(23)13-18(19)25-20(27)10-7-15-5-4-12-26(14-15)22(28)17-6-3-11-24-21(17)30-2/h3,6,8-9,11,13,15H,4-5,7,10,12,14H2,1-2H3,(H,25,27)
• InChIKey: RKSQTLSSOLJJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-{1-[(2-methoxy-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1551979
• LogD (pH = 7.4): 3.155256
• Log P: 3.155262
• Molar Refractivity: 116.5759 cm^3
• Polarizability: 44.011147 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -6.03
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5