N-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)piperidin-4-yl]methanesulfonamide

• ChemBase ID: 336862
• Molecular Formular: C19H28N4O4S
• Molecular Mass: 408.51502
• Monoisotopic Mass: 408.1831264
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(c(OC)ccc2)OCCn2cncc2)CC1)C
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C19H28N4O4S/c1-26-18-5-3-4-16(19(18)27-13-12-23-11-8-20-15-23)14-22-9-6-17(7-10-22)21-28(2,24)25/h3-5,8,11,15,17,21H,6-7,9-10,12-14H2,1-2H3
• InChIKey: YIYSHNGKNQSEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)piperidin-4-yl]methanesulfonamide
• IUPAC Traditional name: N-[1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)piperidin-4-yl]methanesulfonamide
• Synonyms: N-(1-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}piperidin-4-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.531935
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1539736
• LogD (pH = 7.4): -0.22918285
• Log P: 0.031290177
• Molar Refractivity: 107.8942 cm^3
• Polarizability: 42.563313 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.33
• LOG S: -2.76
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8