N-[(3R,4R)-3-hydroxy-1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 841372
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(C(=O)CCc2cnccc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C18H21N5O3/c24-16-12-23(17(25)4-3-13-2-1-6-19-10-13)9-5-14(16)22-18(26)15-11-20-7-8-21-15/h1-2,6-8,10-11,14,16,24H,3-5,9,12H2,(H,22,26)/t14-,16-/m1/s1
• InChIKey: PXLWTRVRBMWDFZ-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500403
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4692025
• LogD (pH = 7.4): -1.378613
• Log P: -1.3772905
• Molar Refractivity: 93.3327 cm^3
• Polarizability: 35.95742 Å^3
• Polar Surface Area: 108.31 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: -0.96
• LOG S: -0.98
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 5