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

• ChemBase ID: 695843
• Molecular Formular: C20H28N4O4S
• Molecular Mass: 420.52572
• Monoisotopic Mass: 420.1831264
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCc2cn(nc2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C20H28N4O4S/c1-23-14-17(12-21-23)5-10-20(25)24-11-3-4-16(15-24)13-22-29(26,27)19-8-6-18(28-2)7-9-19/h6-9,12,14,16,22H,3-5,10-11,13,15H2,1-2H3
• InChIKey: FJVQSPIVTOJUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1078001
• LogD (pH = 7.4): 1.1075659
• Log P: 1.1079079
• Molar Refractivity: 122.2436 cm^3
• Polarizability: 43.37809 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: 0.46
• LOG S: -3.9
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6