3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 676946
• Molecular Formular: C16H26N2O4S
• Molecular Mass: 342.45364
• Monoisotopic Mass: 342.16132832
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H26N2O4S/c19-16(11-15-3-10-23(20,21)13-15)18-4-1-14(2-5-18)12-17-6-8-22-9-7-17/h3,10,14-15H,1-2,4-9,11-13H2
• InChIKey: VJUPOICAHGOGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 4-({1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-piperidinyl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801383
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.4446425
• LogD (pH = 7.4): -1.700269
• Log P: -1.1047169
• Molar Refractivity: 89.6257 cm^3
• Polarizability: 35.41678 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.66
• LOG S: -2.44
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4