1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 687566
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C23H27N3O3/c1-3-26-17(2)20(15-24-26)16-25-12-10-23(11-13-25,22(27)28)29-21-9-8-18-6-4-5-7-19(18)14-21/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,27,28)
• InChIKey: CKUVHUDZFUDLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.268785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5176085
• LogD (pH = 7.4): 0.46124807
• Log P: 0.51729304
• Molar Refractivity: 123.9612 cm^3
• Polarizability: 44.471493 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -7.2
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6