N-[2-(morpholin-4-yl)ethyl]-4-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 695152
• Molecular Formular: C23H34N6O2
• Molecular Mass: 426.55506
• Monoisotopic Mass: 426.27432436
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(CC1)NCCn1nccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCn1cccn1)NCCN1CCOCC1
• InChI: InChI=1S/C23H34N6O2/c30-23(25-9-14-27-16-18-31-19-17-27)20-2-4-22(5-3-20)28-12-6-21(7-13-28)24-10-15-29-11-1-8-26-29/h1-5,8,11,21,24H,6-7,9-10,12-19H2,(H,25,30)
• InChIKey: MUWIEMRYUHEGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[2-(pyrazol-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-[2-(4-morpholinyl)ethyl]-4-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689931
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.069981
• LogD (pH = 7.4): -1.5634141
• Log P: 0.8290892
• Molar Refractivity: 134.7041 cm^3
• Polarizability: 46.851345 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.42
• LOG S: -3.17
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 9