1-({5-carboxy-1-ethyl-1H-pyrrolo[2,3-c]pyridin-3-yl}methyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 448332
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(c2c(n(c1)CC)cnc(c2)C(=O)O)CN1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1cn(c2c1cc(nc2)C(=O)O)CC)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-3-6-20(19(26)27)7-5-8-22(13-20)11-14-12-23(4-2)17-10-21-16(18(24)25)9-15(14)17/h9-10,12H,3-8,11,13H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: VZIHZMRDMVNICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-carboxy-1-ethyl-1H-pyrrolo[2,3-c]pyridin-3-yl}methyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-({5-carboxy-1-ethylpyrrolo[2,3-c]pyridin-3-yl}methyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 3-[(3-carboxy-3-propylpiperidin-1-yl)methyl]-1-ethyl-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2000735
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3158162
• LogD (pH = 7.4): -2.7865262
• Log P: -0.9300289
• Molar Refractivity: 101.9907 cm^3
• Polarizability: 40.30972 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.98
• LOG S: -5.68
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7