3-(1,3-benzoxazol-2-yl)-N-(1-propyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 669245
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)Nc2n(ncc2)CCC)CCC1
• Canonical SMILES: CCCn1nccc1NC(=O)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-2-11-24-17(9-10-20-24)22-19(25)23-12-5-6-14(13-23)18-21-15-7-3-4-8-16(15)26-18/h3-4,7-10,14H,2,5-6,11-13H2,1H3,(H,22,25)
• InChIKey: SEETXNIOKLBKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)-N-(1-propyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)-N-(2-propylpyrazol-3-yl)piperidine-1-carboxamide
• Synonyms: 3-(1,3-benzoxazol-2-yl)-N-(1-propyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.238344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.616471
• LogD (pH = 7.4): 2.6165366
• Log P: 2.616538
• Molar Refractivity: 109.5684 cm^3
• Polarizability: 38.325947 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.11
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4