4-[3-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)propanamido]benzamide

• ChemBase ID: 371267
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(c1ccc(NC(=O)CCNC[C@@H]2[C@H](O)CCCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCNC[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C17H25N3O3/c18-17(23)12-5-7-14(8-6-12)20-16(22)9-10-19-11-13-3-1-2-4-15(13)21/h5-8,13,15,19,21H,1-4,9-11H2,(H2,18,23)(H,20,22)/t13-,15-/m1/s1
• InChIKey: SZOKOPGDZSDOLP-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)propanamido]benzamide
• IUPAC Traditional name: 4-[3-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)propanamido]benzamide
• Synonyms: 4-{[3-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)propanoyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49621
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.612518
• LogD (pH = 7.4): -1.6121397
• Log P: 0.57618123
• Molar Refractivity: 90.1488 cm^3
• Polarizability: 34.200027 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.03
• LOG S: -2.41
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 7