N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide

• ChemBase ID: 514726
• Molecular Formular: C20H28FN3O4S
• Molecular Mass: 425.5174232
• Monoisotopic Mass: 425.17845561
• SMILES: S1(=O)(=O)CC(NC(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H28FN3O4S/c21-17-4-1-16(2-5-17)13-22-19(25)6-3-15-7-10-24(11-8-15)20(26)23-18-9-12-29(27,28)14-18/h1-2,4-5,15,18H,3,6-14H2,(H,22,25)(H,23,26)
• InChIKey: VTCXNVXCBWJGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07746684
• LogD (pH = 7.4): 0.07746721
• Log P: 0.07746725
• Molar Refractivity: 107.4896 cm^3
• Polarizability: 42.141533 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -4.57
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6