4-methoxy-N-({1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase ID: 461048
• Molecular Formular: C20H28N4O4S
• Molecular Mass: 420.52572
• Monoisotopic Mass: 420.1831264
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCn2c(ncc2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C20H28N4O4S/c1-16-21-10-13-23(16)12-9-20(25)24-11-3-4-17(15-24)14-22-29(26,27)19-7-5-18(28-2)6-8-19/h5-8,10,13,17,22H,3-4,9,11-12,14-15H2,1-2H3
• InChIKey: DFGFAYJYSHIDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-({1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-({1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzenesulfonamide
• Synonyms: 4-methoxy-N-({1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452949
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47147667
• LogD (pH = 7.4): 0.29694265
• Log P: 0.5409977
• Molar Refractivity: 110.5078 cm^3
• Polarizability: 43.38823 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: 1.12
• LOG S: -3.7
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6