3-(3-methoxypropyl)-1-[2-(1-methyl-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 758297
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)Cc1cn(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-22-14-16(17-7-3-4-8-18(17)22)13-19(24)23-11-5-9-21(15-23,20(25)26)10-6-12-27-2/h3-4,7-8,14H,5-6,9-13,15H2,1-2H3,(H,25,26)
• InChIKey: OXNKSSWCUJAZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-[2-(1-methyl-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-[2-(1-methylindol-3-yl)acetyl]piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxypropyl)-1-[(1-methyl-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3461456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2729766
• LogD (pH = 7.4): -0.474463
• Log P: 2.4544592
• Molar Refractivity: 103.5752 cm^3
• Polarizability: 41.06685 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.79
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 7