2-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2-(thiomorpholin-4-yl)acetic acid

• ChemBase ID: 468048
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: C(=O)(N1CCC(CC1)C)c1cc(C(N2CCSCC2)C(=O)O)ccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccc(c1)C(N1CCSCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O3S/c1-14-5-7-21(8-6-14)18(22)16-4-2-3-15(13-16)17(19(23)24)20-9-11-25-12-10-20/h2-4,13-14,17H,5-12H2,1H3,(H,23,24)
• InChIKey: FMCXXXDNFJHLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2-(thiomorpholin-4-yl)acetic acid
• IUPAC Traditional name: [3-(4-methylpiperidine-1-carbonyl)phenyl](thiomorpholin-4-yl)acetic acid
• Synonyms: {3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}(thiomorpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2870783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30840445
• LogD (pH = 7.4): -0.40229627
• Log P: -0.3074962
• Molar Refractivity: 101.3531 cm^3
• Polarizability: 38.901505 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -5.65
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4