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

• ChemBase ID: 660180
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(CC2)NCCOc2cnccc2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C27H32N4O2/c1-20-5-10-26(21(2)18-20)27(32)30-23-6-8-24(9-7-23)31-15-11-22(12-16-31)29-14-17-33-25-4-3-13-28-19-25/h3-10,13,18-19,22,29H,11-12,14-17H2,1-2H3,(H,30,32)
• InChIKey: KCTIJOCUVXPEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0295318
• LogD (pH = 7.4): 2.1767812
• Log P: 4.2701526
• Molar Refractivity: 134.6542 cm^3
• Polarizability: 50.67734 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.91
• LOG S: -6.02
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 8