1-(3-{[2-(methoxymethyl)piperidin-1-yl]sulfonyl}benzoyl)piperazine

• ChemBase ID: 454793
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1C(COC)CCCC1)c1cc(C(=O)N2CCNCC2)ccc1
• Canonical SMILES: COCC1CCCCN1S(=O)(=O)c1cccc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C18H27N3O4S/c1-25-14-16-6-2-3-10-21(16)26(23,24)17-7-4-5-15(13-17)18(22)20-11-8-19-9-12-20/h4-5,7,13,16,19H,2-3,6,8-12,14H2,1H3
• InChIKey: IXUCZRLBWYZXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(methoxymethyl)piperidin-1-yl]sulfonyl}benzoyl)piperazine
• IUPAC Traditional name: 1-{3-[2-(methoxymethyl)piperidin-1-ylsulfonyl]benzoyl}piperazine
• Synonyms: 1-(3-{[2-(methoxymethyl)piperidin-1-yl]sulfonyl}benzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6221608
• LogD (pH = 7.4): 0.09172937
• Log P: 0.65185046
• Molar Refractivity: 100.4922 cm^3
• Polarizability: 39.490128 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -3.39
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4