N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 371146
• Molecular Formular: C22H28N2O4S
• Molecular Mass: 416.53372
• Monoisotopic Mass: 416.17697839
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(C(=O)C)ccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H28N2O4S/c1-17(25)20-7-3-5-18(13-20)15-24-12-4-6-19(16-24)14-23-29(26,27)22-10-8-21(28-2)9-11-22/h3,5,7-11,13,19,23H,4,6,12,14-16H2,1-2H3
• InChIKey: VNDODSDZKZFFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)-4-methoxybenzenesulfonamide
• Synonyms: N-{[1-(3-acetylbenzyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452811
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83179116
• LogD (pH = 7.4): 2.2729073
• Log P: 2.4563656
• Molar Refractivity: 114.7615 cm^3
• Polarizability: 45.132046 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.1
• LOG S: -3.29
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6