N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase ID: 496367
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1cccc(c1C)NCc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-21(10-5-11-22(17)25-15-19-9-6-12-24-14-19)23(28)26-20(16-27)13-18-7-3-2-4-8-18/h2-12,14,20,25,27H,13,15-16H2,1H3,(H,26,28)/t20-/m0/s1
• InChIKey: ULUVSWVUHHYCON-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• Synonyms: N-[(1S)-1-benzyl-2-hydroxyethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.949056
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8490744
• LogD (pH = 7.4): 2.9223235
• Log P: 2.9233618
• Molar Refractivity: 113.0539 cm^3
• Polarizability: 42.341515 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.13
• LOG S: -2.46
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 8