ethyl 4-[(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate

• ChemBase ID: 517388
• Molecular Formular: C20H32N4O4
• Molecular Mass: 392.49248
• Monoisotopic Mass: 392.24235552
• SMILES: c1(c(CN2CCC(CCC(=O)NCC3OCCC3)CC2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C20H32N4O4/c1-2-27-20(26)19-16(12-22-23-19)14-24-9-7-15(8-10-24)5-6-18(25)21-13-17-4-3-11-28-17/h12,15,17H,2-11,13-14H2,1H3,(H,21,25)(H,22,23)
• InChIKey: VBICLTVRQHEHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-[(4-{3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]propyl}-1-piperidinyl)methyl]-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9668045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6547887
• LogD (pH = 7.4): 0.96851027
• Log P: 1.306565
• Molar Refractivity: 107.2216 cm^3
• Polarizability: 41.200466 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.77
• LOG S: -3.44
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 8