N-[(3R,4R)-3-hydroxy-1-(1H-indole-6-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 778301
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H19N5O3/c25-17-11-24(19(27)13-2-1-12-3-5-21-15(12)9-13)8-4-14(17)23-18(26)16-10-20-6-7-22-16/h1-3,5-7,9-10,14,17,21,25H,4,8,11H2,(H,23,26)/t14-,17-/m1/s1
• InChIKey: OLSWLTTZSUQSBJ-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(1H-indole-6-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(1H-indole-6-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(1H-indol-6-ylcarbonyl)piperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.488338
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4855905
• LogD (pH = 7.4): -0.48559046
• Log P: -0.48559013
• Molar Refractivity: 97.9237 cm^3
• Polarizability: 38.120064 Å^3
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.06
• LOG S: -2.27
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 3