3,5-dimethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 769615
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H27N3OS/c1-14-3-4-18-17(13-14)15(2)19(21-18)20(24)23-7-5-16(6-8-23)22-9-11-25-12-10-22/h3-4,13,16,21H,5-12H2,1-2H3
• InChIKey: WLVDELKGQADFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3,5-dimethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole
• Synonyms: 3,5-dimethyl-2-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.748601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29337826
• LogD (pH = 7.4): 1.4227735
• Log P: 2.704809
• Molar Refractivity: 106.7874 cm^3
• Polarizability: 41.623848 Å^3
• Polar Surface Area: 39.34 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 1.84
• LOG S: -3.38
• Polar Surface Area: 39.34 Å^2