N-(4-ethylpyridin-2-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 367246
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(Nc1nccc(c1)CC)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: CCc1ccnc(c1)NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C19H23N3O2/c1-2-14-6-8-20-18(11-14)21-19(24)16-5-3-4-15(10-16)12-22-9-7-17(23)13-22/h3-6,8,10-11,17,23H,2,7,9,12-13H2,1H3,(H,20,21,24)/t17-/m0/s1
• InChIKey: JSOBYJWXAQRDHA-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylpyridin-2-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(4-ethylpyridin-2-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(4-ethylpyridin-2-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9090185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26901457
• LogD (pH = 7.4): 2.0140011
• Log P: 2.5994024
• Molar Refractivity: 96.7919 cm^3
• Polarizability: 36.264683 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.47
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5