1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]azepane

• ChemBase ID: 349359
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: S(=O)(=O)(N1CCCCCC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C19H26N2O3S/c1-16-9-13-20(14-10-16)19(22)17-7-6-8-18(15-17)25(23,24)21-11-4-2-3-5-12-21/h6-9,15H,2-5,10-14H2,1H3
• InChIKey: SNSCODNJIFQYEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]azepane
• IUPAC Traditional name: 1-[3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonyl]azepane
• Synonyms: 1-({3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]phenyl}sulfonyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5072691
• LogD (pH = 7.4): 2.5072691
• Log P: 2.5072691
• Molar Refractivity: 101.0107 cm^3
• Polarizability: 38.837337 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -4.32
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2