1-[2-(azepan-1-yl)acetyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 654276
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)CN2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ncc(c1)C)CN1CCCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-15-12-19-22(13-15)18(17(24)25)6-10-21(11-7-18)16(23)14-20-8-4-2-3-5-9-20/h12-13H,2-11,14H2,1H3,(H,24,25)
• InChIKey: YYEKWINKMOVEFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(azepan-1-yl)acetyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(azepan-1-yl)acetyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(azepan-1-ylacetyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4766076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6713548
• LogD (pH = 7.4): -1.7011558
• Log P: -1.6699766
• Molar Refractivity: 106.0213 cm^3
• Polarizability: 36.50471 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -3.58
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4