N-[2-(dimethylamino)ethyl]-3-[2-(methoxymethyl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 821955
• Molecular Formular: C18H29N3O4S
• Molecular Mass: 383.50556
• Monoisotopic Mass: 383.18787742
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(COC)CCCC2)ccc1)NCCN(C)C
• Canonical SMILES: COCC1CCCCN1C(=O)c1cccc(c1)S(=O)(=O)NCCN(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-20(2)12-10-19-26(23,24)17-9-6-7-15(13-17)18(22)21-11-5-4-8-16(21)14-25-3/h6-7,9,13,16,19H,4-5,8,10-12,14H2,1-3H3
• InChIKey: GQDYZZVYQNTEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-[2-(methoxymethyl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-[2-(methoxymethyl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-{[2-(methoxymethyl)piperidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0107654
• LogD (pH = 7.4): 0.62620234
• Log P: 0.9827473
• Molar Refractivity: 102.8592 cm^3
• Polarizability: 40.209072 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -3.6
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7