3-[methyl({2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 384024
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2CCC(Oc3cc(ccc3)C)CC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O4S/c1-15-4-3-5-18(12-15)25-17-6-9-21(10-7-17)19(22)13-20(2)16-8-11-26(23,24)14-16/h3-5,12,16-17H,6-11,13-14H2,1-2H3
• InChIKey: BFFUJHXMLZLHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl({2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[methyl({2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl})amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)methyl{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.029589098
• LogD (pH = 7.4): 0.24926239
• Log P: 0.2542785
• Molar Refractivity: 101.2647 cm^3
• Polarizability: 40.338352 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.88
• LOG S: -2.73
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5