N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)propane-1-sulfonamide

• ChemBase ID: 350679
• Molecular Formular: C16H26N2O3S
• Molecular Mass: 326.45424
• Monoisotopic Mass: 326.1664137
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(O)ccc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C16H26N2O3S/c1-2-9-22(20,21)17-11-15-6-4-8-18(13-15)12-14-5-3-7-16(19)10-14/h3,5,7,10,15,17,19H,2,4,6,8-9,11-13H2,1H3
• InChIKey: YWUDHAVWMYDVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)propane-1-sulfonamide
• IUPAC Traditional name: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)propane-1-sulfonamide
• Synonyms: N-{[1-(3-hydroxybenzyl)piperidin-3-yl]methyl}propane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.418718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48848623
• LogD (pH = 7.4): 1.2045583
• Log P: 1.5045882
• Molar Refractivity: 89.1238 cm^3
• Polarizability: 35.455593 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -1.39
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6