N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase ID: 408485
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(c(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1nccnc1C(=O)N1CCCCC1)cccc2
• InChI: InChI=1S/C20H22N4O3/c25-15-12-13-6-2-3-7-14(13)16(15)23-19(26)17-18(22-9-8-21-17)20(27)24-10-4-1-5-11-24/h2-3,6-9,15-16,25H,1,4-5,10-12H2,(H,23,26)/t15-,16-/m1/s1
• InChIKey: DUVXNVIYOCHXIE-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• Synonyms: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.544788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7260699
• LogD (pH = 7.4): 0.7260427
• Log P: 0.7260703
• Molar Refractivity: 99.544 cm^3
• Polarizability: 37.73602 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -3.22
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3