1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 620986
• Molecular Formular: C17H29N3O3
• Molecular Mass: 323.43046
• Monoisotopic Mass: 323.2208918
• SMILES: C1(C(=O)O)(CN(Cc2n[nH]c(c2)C(C)(C)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H29N3O3/c1-16(2,3)14-10-13(18-19-14)11-20-8-5-6-17(12-20,15(21)22)7-9-23-4/h10H,5-9,11-12H2,1-4H3,(H,18,19)(H,21,22)
• InChIKey: HPRLPJAEMUUFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1037488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52173424
• LogD (pH = 7.4): -0.5932568
• Log P: -0.52300066
• Molar Refractivity: 90.3191 cm^3
• Polarizability: 34.850483 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -5.17
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7