N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 424697
• Molecular Formular: C17H27N3O4S2
• Molecular Mass: 401.54398
• Monoisotopic Mass: 401.14429836
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CCN2OCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CCN1CCCCO1
• InChI: InChI=1S/C17H27N3O4S2/c21-16(7-10-20-9-1-2-11-24-20)19-8-3-5-15(14-19)13-18-26(22,23)17-6-4-12-25-17/h4,6,12,15,18H,1-3,5,7-11,13-14H2
• InChIKey: HKPBEYQDDPGLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65180576
• LogD (pH = 7.4): 0.6375775
• Log P: 0.6526222
• Molar Refractivity: 100.4414 cm^3
• Polarizability: 40.281624 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -2.16
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6