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

• ChemBase ID: 505286
• Molecular Formular: C22H23ClN4OS
• Molecular Mass: 426.96222
• Monoisotopic Mass: 426.12811006
• SMILES: N1(c2cc(NC(=O)c3ccncc3)ccc2)CCC(NCc2sc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(s1)CNC1CCN(CC1)c1cccc(c1)NC(=O)c1ccncc1
• InChI: InChI=1S/C22H23ClN4OS/c23-21-5-4-20(29-21)15-25-17-8-12-27(13-9-17)19-3-1-2-18(14-19)26-22(28)16-6-10-24-11-7-16/h1-7,10-11,14,17,25H,8-9,12-13,15H2,(H,26,28)
• InChIKey: QQKJKDCJXZIIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9509406
• LogD (pH = 7.4): 2.4022505
• Log P: 4.006655
• Molar Refractivity: 119.4868 cm^3
• Polarizability: 45.195286 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.84
• LOG S: -5.79
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6