4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 616498
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(CC=C)(CO)CCC2)cc1)N
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H22N2O4S/c1-2-8-16(12-19)9-3-10-18(11-16)15(20)13-4-6-14(7-5-13)23(17,21)22/h2,4-7,19H,1,3,8-12H2,(H2,17,21,22)
• InChIKey: XBNKFGVDPHSALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.774973
• LogD (pH = 7.4): 0.7738888
• Log P: 0.774987
• Molar Refractivity: 89.1202 cm^3
• Polarizability: 34.695225 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -2.99
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 5