N-{[(3S,4S)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase ID: 619345
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1(c(n(nc1)CC)C)CN1C[C@H]([C@H](CNC(=O)N2CCCC2)CC1)O
• Canonical SMILES: CCn1ncc(c1C)CN1CC[C@H]([C@@H](C1)O)CNC(=O)N1CCCC1
• InChI: InChI=1S/C18H31N5O2/c1-3-23-14(2)16(11-20-23)12-21-9-6-15(17(24)13-21)10-19-18(25)22-7-4-5-8-22/h11,15,17,24H,3-10,12-13H2,1-2H3,(H,19,25)/t15-,17+/m0/s1
• InChIKey: WRLMEMHOAYMUBD-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• Synonyms: N-({(3S*,4S*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl}methyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.565538
• LogD (pH = 7.4): -0.80453885
• Log P: -0.12424575
• Molar Refractivity: 110.3198 cm^3
• Polarizability: 37.64578 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: 0.38
• LOG S: -2.07
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 5