N-[2-(1-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}piperidin-2-yl)ethyl]acetamide

• ChemBase ID: 518791
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1C(CCNC(=O)C)CCCC1)C
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H27N3O2S/c1-15(24)21-11-10-16-7-5-6-12-23(16)20(25)14-26-19-13-22(2)18-9-4-3-8-17(18)19/h3-4,8-9,13,16H,5-7,10-12,14H2,1-2H3,(H,21,24)
• InChIKey: MPSRHEDCLAYTEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}piperidin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(1-{2-[(1-methylindol-3-yl)sulfanyl]acetyl}piperidin-2-yl)ethyl]acetamide
• Synonyms: N-[2-(1-{2-[(1-methyl-1H-indol-3-yl)thio]acetyl}-2-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.826466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7229156
• LogD (pH = 7.4): 1.7229156
• Log P: 1.7229156
• Molar Refractivity: 106.7191 cm^3
• Polarizability: 42.290993 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.22
• LOG S: -3.82
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6