2,4-dimethyl-N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase ID: 593305
• Molecular Formular: C26H35N3O2
• Molecular Mass: 421.575
• Monoisotopic Mass: 421.27292738
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCC3CCOCC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCC1CCOCC1
• InChI: InChI=1S/C26H35N3O2/c1-19-3-8-25(20(2)17-19)26(30)28-23-4-6-24(7-5-23)29-13-9-22(10-14-29)27-18-21-11-15-31-16-12-21/h3-8,17,21-22,27H,9-16,18H2,1-2H3,(H,28,30)
• InChIKey: YKAZMKNGCLBBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• Synonyms: 2,4-dimethyl-N-(4-{4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]-1-piperidinyl}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0224633
• LogD (pH = 7.4): 1.2803488
• Log P: 4.265562
• Molar Refractivity: 129.5524 cm^3
• Polarizability: 48.63386 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -5.76
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6