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

• ChemBase ID: 643714
• Molecular Formular: C17H18ClFN4O2
• Molecular Mass: 364.8018232
• Monoisotopic Mass: 364.11023174
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(cc(cc2)F)Cl)CC1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H18ClFN4O2/c18-13-7-12(19)2-1-11(13)9-23-6-3-14(16(24)10-23)22-17(25)15-8-20-4-5-21-15/h1-2,4-5,7-8,14,16,24H,3,6,9-10H2,(H,22,25)/t14-,16-/m1/s1
• InChIKey: OMXWDONMARYRGJ-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504053
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30916098
• LogD (pH = 7.4): 0.74433684
• Log P: 0.8057988
• Molar Refractivity: 91.5293 cm^3
• Polarizability: 35.071453 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.24
• LOG S: -3.38
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4