4-{1-[1-(naphthalene-2-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine

• ChemBase ID: 747210
• Molecular Formular: C22H25N5O4S
• Molecular Mass: 455.53
• Monoisotopic Mass: 455.16272531
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)C(=O)N2CCOCC2)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2)N1CCOCC1
• InChI: InChI=1S/C22H25N5O4S/c28-22(25-11-13-31-14-12-25)21-16-27(24-23-21)19-7-9-26(10-8-19)32(29,30)20-6-5-17-3-1-2-4-18(17)15-20/h1-6,15-16,19H,7-14H2
• InChIKey: OKAKMDYOAFLBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(naphthalene-2-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(naphthalene-2-sulfonyl)piperidin-4-yl]-1,2,3-triazole-4-carbonyl}morpholine
• Synonyms: 4-({1-[1-(2-naphthylsulfonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3383143
• LogD (pH = 7.4): 1.3383144
• Log P: 1.3383144
• Molar Refractivity: 130.8152 cm^3
• Polarizability: 47.30671 Å^3
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.6
• LOG S: -3.06
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 3