1-{1-[(1-ethyl-1H-indol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxylic acid

• ChemBase ID: 785346
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c12ccn(c1cccc2CN1CCC(N2CC(C(=O)O)CCC2)CC1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC(CC1)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C22H31N3O2/c1-2-24-14-10-20-17(5-3-7-21(20)24)15-23-12-8-19(9-13-23)25-11-4-6-18(16-25)22(26)27/h3,5,7,10,14,18-19H,2,4,6,8-9,11-13,15-16H2,1H3,(H,26,27)
• InChIKey: VGLRHUZSPRBYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1-ethyl-1H-indol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxylic acid
• Synonyms: 1'-[(1-ethyl-1H-indol-4-yl)methyl]-1,4'-bipiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6583462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8984137
• LogD (pH = 7.4): -0.24765651
• Log P: 0.09362927
• Molar Refractivity: 109.0115 cm^3
• Polarizability: 43.355213 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -6.72
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 5