4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 465344
• Molecular Formular: C19H27NO4S
• Molecular Mass: 365.48698
• Monoisotopic Mass: 365.16607935
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC(COc3ccc(cc3)C)CCC2)CC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H27NO4S/c1-15-4-6-18(7-5-15)24-14-16-3-2-10-20(13-16)19(21)17-8-11-25(22,23)12-9-17/h4-7,16-17H,2-3,8-14H2,1H3
• InChIKey: MOIDURZDYZKLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• Synonyms: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3-[(4-methylphenoxy)methyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.95
• LOG S: -3.53
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.3847157
• LogD (pH = 7.4): 1.3847169
• Log P: 1.384717
• Molar Refractivity: 98.1091 cm^3
• Polarizability: 38.808823 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0