N-{7-[4-(methoxymethyl)piperidine-1-carbonyl]-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl}ethane-1-sulfonamide

• ChemBase ID: 433475
• Molecular Formular: C24H30N4O4S
• Molecular Mass: 470.5844
• Monoisotopic Mass: 470.19877646
• SMILES: n1(c(nc2c1c(C(=O)N1CCC(CC1)COC)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC
• InChI: InChI=1S/C24H30N4O4S/c1-4-33(30,31)26-19-14-20(24(29)28-12-10-17(11-13-28)16-32-3)22-21(15-19)25-23(27(22)2)18-8-6-5-7-9-18/h5-9,14-15,17,26H,4,10-13,16H2,1-3H3
• InChIKey: SXHCRKSIWUOBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{7-[4-(methoxymethyl)piperidine-1-carbonyl]-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{7-[4-(methoxymethyl)piperidine-1-carbonyl]-1-methyl-2-phenyl-1,3-benzodiazol-5-yl}ethanesulfonamide
• Synonyms: N-(7-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}-1-methyl-2-phenyl-1H-benzimidazol-5-yl)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.462536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.023629
• LogD (pH = 7.4): 2.0764482
• Log P: 2.109866
• Molar Refractivity: 138.6877 cm^3
• Polarizability: 51.34338 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.54
• LOG S: -5.09
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4