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

• ChemBase ID: 340345
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: N1(C(=O)CSc2ccncc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C17H19N5O3S/c23-15-10-22(16(24)11-26-12-1-4-18-5-2-12)8-3-13(15)21-17(25)14-9-19-6-7-20-14/h1-2,4-7,9,13,15,23H,3,8,10-11H2,(H,21,25)/t13-,15-/m1/s1
• InChIKey: QHLOXGAEPGBERS-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(pyridin-4-ylthio)acetyl]piperidin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500393
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7666794
• LogD (pH = 7.4): -1.6662301
• Log P: -1.6647409
• Molar Refractivity: 96.4152 cm^3
• Polarizability: 37.178764 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: -0.99
• LOG S: -2.39
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 5