1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 396545
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O)C
• InChI: InChI=1S/C23H27N3O3/c1-3-26-16-20(17(2)24-26)15-25-12-10-23(11-13-25,22(27)28)29-21-9-8-18-6-4-5-7-19(18)14-21/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,27,28)
• InChIKey: GVSGDIPVLFMRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.281646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44950324
• LogD (pH = 7.4): 0.38933542
• Log P: 0.44911677
• Molar Refractivity: 123.403 cm^3
• Polarizability: 44.470013 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