2-methoxy-N-[3-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 317336
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NCc3c(C)cccc3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCc1ccccc1C
• InChI: InChI=1S/C27H31N3O2/c1-20-8-3-4-9-21(20)19-28-22-14-16-30(17-15-22)24-11-7-10-23(18-24)29-27(31)25-12-5-6-13-26(25)32-2/h3-13,18,22,28H,14-17,19H2,1-2H3,(H,29,31)
• InChIKey: YUWOITMUGJXOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[3-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[3-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 2-methoxy-N-(3-{4-[(2-methylbenzyl)amino]-1-piperidinyl}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6880461
• LogD (pH = 7.4): 2.5455172
• Log P: 4.897156
• Molar Refractivity: 132.2935 cm^3
• Polarizability: 49.824768 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.78
• LOG S: -5.99
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6