N-[(3-chlorophenyl)methyl]-3-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 375788
• Molecular Formular: C25H27ClN2O3
• Molecular Mass: 438.94648
• Monoisotopic Mass: 438.17102041
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1)c1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C25H27ClN2O3/c1-17-13-21-15-20(6-7-23(21)31-17)25(30)28-11-9-18(10-12-28)5-8-24(29)27-16-19-3-2-4-22(26)14-19/h2-4,6-7,13-15,18H,5,8-12,16H2,1H3,(H,27,29)
• InChIKey: QDXNLOQWMHITKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chlorobenzyl)-3-{1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.678514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0814548
• LogD (pH = 7.4): 4.0814548
• Log P: 4.081455
• Molar Refractivity: 122.6149 cm^3
• Polarizability: 47.80595 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.35
• LOG S: -6.78
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6