3-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}-N-(oxan-4-ylmethyl)benzamide

• ChemBase ID: 426870
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1C[C@H](NCC1)C)c1cc(C(=O)NCC2CCOCC2)ccc1
• Canonical SMILES: C[C@H]1NCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C18H27N3O4S/c1-14-13-21(8-7-19-14)26(23,24)17-4-2-3-16(11-17)18(22)20-12-15-5-9-25-10-6-15/h2-4,11,14-15,19H,5-10,12-13H2,1H3,(H,20,22)/t14-/m1/s1
• InChIKey: AEJPJBNSWXNSTH-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}-N-(oxan-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(3R)-3-methylpiperazin-1-ylsulfonyl]-N-(oxan-4-ylmethyl)benzamide
• Synonyms: 3-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3394718
• LogD (pH = 7.4): 0.17153163
• Log P: 0.40337858
• Molar Refractivity: 100.4521 cm^3
• Polarizability: 39.490395 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.9
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4