4-methoxy-N-({1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase ID: 455314
• Molecular Formular: C19H26N4O4S
• Molecular Mass: 406.49914
• Monoisotopic Mass: 406.16747633
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCn2nccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C19H26N4O4S/c1-27-17-5-7-18(8-6-17)28(25,26)21-14-16-4-2-11-22(15-16)19(24)9-13-23-12-3-10-20-23/h3,5-8,10,12,16,21H,2,4,9,11,13-15H2,1H3
• InChIKey: RRJVXLLSBJZRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-({1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-({1-[3-(pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzenesulfonamide
• Synonyms: 4-methoxy-N-({1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7404477
• LogD (pH = 7.4): 0.74024457
• Log P: 0.74058694
• Molar Refractivity: 117.119 cm^3
• Polarizability: 41.62392 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.25
• LOG S: -3.32
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6