N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 438947
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc3c([nH]2)cccc3)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N4O3S/c1-28-17-8-10-18(11-9-17)29(26,27)22-13-16-5-4-12-25(14-16)15-21-23-19-6-2-3-7-20(19)24-21/h2-3,6-11,16,22H,4-5,12-15H2,1H3,(H,23,24)
• InChIKey: UQTIVDCLNHITRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide
• Synonyms: N-{[1-(1H-benzimidazol-2-ylmethyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.413748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0562125
• LogD (pH = 7.4): 2.182097
• Log P: 2.2581427
• Molar Refractivity: 112.5962 cm^3
• Polarizability: 45.71148 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.09
• LOG S: -3.48
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5