N-[2-(morpholin-4-yl)ethyl]-4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 845033
• Molecular Formular: C25H35N5O3
• Molecular Mass: 453.5771
• Monoisotopic Mass: 453.27399001
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(CC1)NCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1)NCCN1CCOCC1
• InChI: InChI=1S/C25H35N5O3/c31-25(28-10-14-29-15-18-32-19-16-29)21-3-5-23(6-4-21)30-12-7-22(8-13-30)27-11-17-33-24-2-1-9-26-20-24/h1-6,9,20,22,27H,7-8,10-19H2,(H,28,31)
• InChIKey: SVZYRFYZOKRWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-[2-(4-morpholinyl)ethyl]-4-(4-{[2-(3-pyridinyloxy)ethyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689931
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.9001424
• LogD (pH = 7.4): -1.088277
• Log P: 1.0258855
• Molar Refractivity: 130.107 cm^3
• Polarizability: 49.90189 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.06
• LOG S: -3.13
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 10