N-{[(3S,4S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase ID: 707830
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(n(ccn1)CC)CN1C[C@H]([C@H](CNC(=O)N2CCCC2)CC1)O
• Canonical SMILES: CCn1ccnc1CN1CC[C@H]([C@@H](C1)O)CNC(=O)N1CCCC1
• InChI: InChI=1S/C17H29N5O2/c1-2-21-10-6-18-16(21)13-20-9-5-14(15(23)12-20)11-19-17(24)22-7-3-4-8-22/h6,10,14-15,23H,2-5,7-9,11-13H2,1H3,(H,19,24)/t14-,15+/m0/s1
• InChIKey: TXDSBWJLPJKCIC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-1-[(1-ethylimidazol-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• Synonyms: N-({(3S*,4S*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-hydroxypiperidin-4-yl}methyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.449166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9224056
• LogD (pH = 7.4): -0.70118636
• Log P: -0.57329464
• Molar Refractivity: 93.4452 cm^3
• Polarizability: 35.893513 Å^3
• Polar Surface Area: 73.63 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: 0.45
• LOG S: -2.03
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 5