1-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase ID: 333294
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)Cn1c(nc2c1cccc2)C1CC1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-20(19(25)26)10-5-11-22(13-20)17(24)12-23-16-7-4-3-6-15(16)21-18(23)14-8-9-14/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,25,26)
• InChIKey: LZUNDOFSLBLKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(2-cyclopropyl-1,3-benzodiazol-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
• Synonyms: 1-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.116157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1897061
• LogD (pH = 7.4): -0.13675748
• Log P: 1.2959508
• Molar Refractivity: 96.7352 cm^3
• Polarizability: 38.763706 Å^3
• Polar Surface Area: 75.43 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: 3.11
• LOG S: -4.45
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5