N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine

• ChemBase ID: 535655
• Molecular Formular: C27H33N5O2
• Molecular Mass: 459.58322
• Monoisotopic Mass: 459.26342532
• SMILES: n1(ncc(c1)CNC1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C27H33N5O2/c33-27(31-14-16-34-17-15-31)24-6-8-26(9-7-24)30-12-10-25(11-13-30)28-18-23-19-29-32(21-23)20-22-4-2-1-3-5-22/h1-9,19,21,25,28H,10-18,20H2
• InChIKey: MSHYQPUQSISWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42277682
• LogD (pH = 7.4): 0.9208933
• Log P: 2.6813462
• Molar Refractivity: 146.7179 cm^3
• Polarizability: 51.22855 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.51
• LOG S: -5.26
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7