[1-(2-methoxybenzenesulfonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase ID: 402759
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: S(=O)(=O)(N1CC(CC=C)(CO)CCC1)c1c(OC)cccc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)S(=O)(=O)c1ccccc1OC
• InChI: InChI=1S/C16H23NO4S/c1-3-9-16(13-18)10-6-11-17(12-16)22(19,20)15-8-5-4-7-14(15)21-2/h3-5,7-8,18H,1,6,9-13H2,2H3
• InChIKey: NTQOVTALYBSPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methoxybenzenesulfonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-methoxybenzenesulfonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• Synonyms: {3-allyl-1-[(2-methoxyphenyl)sulfonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7666755
• LogD (pH = 7.4): 1.7666755
• Log P: 1.7666755
• Molar Refractivity: 86.505 cm^3
• Polarizability: 34.358654 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.61
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5