[4-(oxan-2-ylmethyl)-1-(thiophene-3-sulfonyl)piperidin-4-yl]methanol

• ChemBase ID: 398095
• Molecular Formular: C16H25NO4S2
• Molecular Mass: 359.504
• Monoisotopic Mass: 359.12250029
• SMILES: S(=O)(=O)(c1ccsc1)N1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cscc1)CC1CCCCO1
• InChI: InChI=1S/C16H25NO4S2/c18-13-16(11-14-3-1-2-9-21-14)5-7-17(8-6-16)23(19,20)15-4-10-22-12-15/h4,10,12,14,18H,1-3,5-9,11,13H2
• InChIKey: OYZBUBWYMQJPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(oxan-2-ylmethyl)-1-(thiophene-3-sulfonyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(oxan-2-ylmethyl)-1-(thiophene-3-sulfonyl)piperidin-4-yl]methanol
• Synonyms: [4-(tetrahydro-2H-pyran-2-ylmethyl)-1-(3-thienylsulfonyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5248816
• LogD (pH = 7.4): 1.5248816
• Log P: 1.5248816
• Molar Refractivity: 91.1486 cm^3
• Polarizability: 36.298553 Å^3
• Polar Surface Area: 66.84 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: 1.55
• LOG S: -3.4
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4