4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 340040
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S(=O)(=O)(N1CCN(Cc2cc(CN3CCCC3)c(cc2)OC)CC1)N
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C17H28N4O3S/c1-24-17-5-4-15(12-16(17)14-19-6-2-3-7-19)13-20-8-10-21(11-9-20)25(18,22)23/h4-5,12H,2-3,6-11,13-14H2,1H3,(H2,18,22,23)
• InChIKey: BACMJDXSTQHEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazine-1-sulfonamide
• Synonyms: 4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418953
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.115817
• LogD (pH = 7.4): -1.0249442
• Log P: 0.21716388
• Molar Refractivity: 99.8446 cm^3
• Polarizability: 39.693424 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.42
• LOG S: -1.83
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 5