N-({1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 337661
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cnccc2)CCC1)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H23N3O3S/c24-20(19-9-4-11-21-15-19)22-14-18-8-5-12-23(16-18)27(25,26)13-10-17-6-2-1-3-7-17/h1-4,6-7,9-11,13,15,18H,5,8,12,14,16H2,(H,22,24)/b13-10+
• InChIKey: IQYSSJUMKREQJC-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-[(1-{[(E)-2-phenylvinyl]sulfonyl}-3-piperidinyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4111679
• LogD (pH = 7.4): 1.4162085
• Log P: 1.4162734
• Molar Refractivity: 105.8442 cm^3
• Polarizability: 41.007114 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -4.7
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5