4-methoxy-N-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase ID: 754862
• Molecular Formular: C20H25N3O4S
• Molecular Mass: 403.4952
• Monoisotopic Mass: 403.1565773
• SMILES: S(=O)(=O)(NCC1CN(C(=O)Cc2cnccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O4S/c1-27-18-6-8-19(9-7-18)28(25,26)22-14-17-5-3-11-23(15-17)20(24)12-16-4-2-10-21-13-16/h2,4,6-10,13,17,22H,3,5,11-12,14-15H2,1H3
• InChIKey: WXVOAOLJRHXYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)benzenesulfonamide
• Synonyms: 4-methoxy-N-{[1-(3-pyridinylacetyl)-3-piperidinyl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.45261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9367684
• LogD (pH = 7.4): 1.0163192
• Log P: 1.0178068
• Molar Refractivity: 106.5823 cm^3
• Polarizability: 42.047745 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -3.3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5