N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-(propan-2-yl)piperidin-4-amine

• ChemBase ID: 675184
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: n1(ncc(c1)CCNC1CCN(CC1)C(C)C)c1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)NCCc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H28N4/c1-16(2)22-12-9-18(10-13-22)20-11-8-17-14-21-23(15-17)19-6-4-3-5-7-19/h3-7,14-16,18,20H,8-13H2,1-2H3
• InChIKey: BUUORODEVKJPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-(propan-2-yl)piperidin-4-amine
• IUPAC Traditional name: 1-isopropyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidin-4-amine
• Synonyms: 1-isopropyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.3
• LOG S: -2.43
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -2.9345136
• LogD (pH = 7.4): -0.6983638
• Log P: 2.7062635
• Molar Refractivity: 97.0412 cm^3
• Polarizability: 38.12647 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1