3-amino-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 553028
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCN)CC1)c1cc(OC)ccc1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C18H24N4O2/c1-24-15-4-2-3-14(11-15)16-12-20-21-18(16)13-6-9-22(10-7-13)17(23)5-8-19/h2-4,11-13H,5-10,19H2,1H3,(H,20,21)
• InChIKey: QIHXKNALWSKFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-amino-1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: (3-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060729
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2971961
• LogD (pH = 7.4): -1.0743936
• Log P: 0.6369214
• Molar Refractivity: 94.3453 cm^3
• Polarizability: 37.343933 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -2.89
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 5