2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase ID: 691431
• Molecular Formular: C19H32N2O3S
• Molecular Mass: 368.53398
• Monoisotopic Mass: 368.21336389
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C19H32N2O3S/c1-20(18(22)14-17-8-13-25(23,24)15-17)16-19(9-4-2-5-10-19)21-11-6-3-7-12-21/h8,13,17H,2-7,9-12,14-16H2,1H3
• InChIKey: XKLMIKXTUNFZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• Synonyms: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806514
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5884213
• LogD (pH = 7.4): 0.1746006
• Log P: 1.2184266
• Molar Refractivity: 101.347 cm^3
• Polarizability: 40.21072 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -3.39
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5