propyl N-{[(3S,4S)-1-(3-aminobenzoyl)-3-hydroxypiperidin-4-yl]methyl}carbamate

• ChemBase ID: 736384
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C(=O)c2cc(N)ccc2)C[C@H]([C@H](CNC(=O)OCCC)CC1)O
• Canonical SMILES: CCCOC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1cccc(c1)N
• InChI: InChI=1S/C17H25N3O4/c1-2-8-24-17(23)19-10-13-6-7-20(11-15(13)21)16(22)12-4-3-5-14(18)9-12/h3-5,9,13,15,21H,2,6-8,10-11,18H2,1H3,(H,19,23)/t13-,15+/m0/s1
• InChIKey: NBCXKUWDSHTNBK-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl N-{[(3S,4S)-1-(3-aminobenzoyl)-3-hydroxypiperidin-4-yl]methyl}carbamate
• IUPAC Traditional name: propyl N-{[(3S,4S)-1-(3-aminobenzoyl)-3-hydroxypiperidin-4-yl]methyl}carbamate
• Synonyms: propyl {[(3S*,4S*)-1-(3-aminobenzoyl)-3-hydroxypiperidin-4-yl]methyl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.433645
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.39596123
• LogD (pH = 7.4): 0.39818358
• Log P: 0.39821205
• Molar Refractivity: 91.4327 cm^3
• Polarizability: 34.554943 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.31
• LOG S: -2.69
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 6