N-[1-(benzenesulfonyl)piperidin-4-yl]-1-methylazepane-2-carboxamide

• ChemBase ID: 629579
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C2N(C)CCCCC2)CC1)c1ccccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NC1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H29N3O3S/c1-21-13-7-3-6-10-18(21)19(23)20-16-11-14-22(15-12-16)26(24,25)17-8-4-2-5-9-17/h2,4-5,8-9,16,18H,3,6-7,10-15H2,1H3,(H,20,23)
• InChIKey: DZHIYWSHGCAYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(benzenesulfonyl)piperidin-4-yl]-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[1-(benzenesulfonyl)piperidin-4-yl]-1-methylazepane-2-carboxamide
• Synonyms: 1-methyl-N-[1-(phenylsulfonyl)-4-piperidinyl]-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.985905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1596104
• LogD (pH = 7.4): 0.61433315
• Log P: 1.4550427
• Molar Refractivity: 102.7522 cm^3
• Polarizability: 40.826534 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.66
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3