3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase ID: 318710
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N(CC#C)CC=C)ccc2)CC1)C
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)CC#C
• InChI: InChI=1S/C19H24N2O4S/c1-4-11-20(12-5-2)19(22)16-7-6-8-18(15-16)25-17-9-13-21(14-10-17)26(3,23)24/h1,5-8,15,17H,2,9-14H2,3H3
• InChIKey: PRIBJMALGYBTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC Traditional name: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• Synonyms: N-allyl-3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-2-propyn-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8216391
• LogD (pH = 7.4): 0.8216391
• Log P: 0.8216391
• Molar Refractivity: 101.4592 cm^3
• Polarizability: 39.20234 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -3.2
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7