N-[3-(4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide

• ChemBase ID: 344858
• Molecular Formular: C27H35N5O
• Molecular Mass: 445.5997
• Monoisotopic Mass: 445.28416077
• SMILES: n1n(cc(c1)CNC1CCN(c2cc(NC(=O)CCCc3ccccc3)ccc2)CC1)CC
• Canonical SMILES: CCn1ncc(c1)CNC1CCN(CC1)c1cccc(c1)NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C27H35N5O/c1-2-32-21-23(20-29-32)19-28-24-14-16-31(17-15-24)26-12-7-11-25(18-26)30-27(33)13-6-10-22-8-4-3-5-9-22/h3-5,7-9,11-12,18,20-21,24,28H,2,6,10,13-17,19H2,1H3,(H,30,33)
• InChIKey: DVIRGBGGICPHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• IUPAC Traditional name: N-[3-(4-{[(1-ethylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• Synonyms: N-[3-(4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0878177
• LogD (pH = 7.4): 2.4315584
• Log P: 4.1953764
• Molar Refractivity: 147.6945 cm^3
• Polarizability: 51.4906 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.83
• LOG S: -6.94
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 9