N-[(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 763979
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(cc(cc2)OC)F)CC1)O)c1nccnc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C18H21FN4O3/c1-26-13-3-2-12(14(19)8-13)10-23-7-4-15(17(24)11-23)22-18(25)16-9-20-5-6-21-16/h2-3,5-6,8-9,15,17,24H,4,7,10-11H2,1H3,(H,22,25)/t15-,17-/m1/s1
• InChIKey: CMTZMKHMUAMUFE-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(2-fluoro-4-methoxybenzyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504053
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3365086
• LogD (pH = 7.4): -0.06714987
• Log P: 0.04408288
• Molar Refractivity: 93.1877 cm^3
• Polarizability: 35.68526 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.05
• LOG S: -3.18
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 5