N-[3-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide

• ChemBase ID: 517686
• Molecular Formular: C24H26ClN3O2S
• Molecular Mass: 456.00014
• Monoisotopic Mass: 455.14342577
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NCc3sc(cc3)Cl)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C24H26ClN3O2S/c1-30-22-8-3-2-7-21(22)24(29)27-18-5-4-6-19(15-18)28-13-11-17(12-14-28)26-16-20-9-10-23(25)31-20/h2-10,15,17,26H,11-14,16H2,1H3,(H,27,29)
• InChIKey: SZBHRQLWCQJJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• IUPAC Traditional name: N-[3-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• Synonyms: N-[3-(4-{[(5-chloro-2-thienyl)methyl]amino}-1-piperidinyl)phenyl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0111868
• LogD (pH = 7.4): 3.4622548
• Log P: 5.0666566
• Molar Refractivity: 128.1069 cm^3
• Polarizability: 48.609863 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.73
• LOG S: -6.39
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6