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

• ChemBase ID: 792561
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)nc2c(cc1CO)cccc2
• Canonical SMILES: OCc1cc2ccccc2nc1N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C20H21N5O3/c26-12-14-9-13-3-1-2-4-15(13)23-19(14)25-8-5-16(18(27)11-25)24-20(28)17-10-21-6-7-22-17/h1-4,6-7,9-10,16,18,26-27H,5,8,11-12H2,(H,24,28)/t16-,18-/m1/s1
• InChIKey: SAEKOPASZLYKOK-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4710655
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.029988594
• LogD (pH = 7.4): 0.20639369
• Log P: 0.21046172
• Molar Refractivity: 103.4447 cm^3
• Polarizability: 40.276783 Å^3
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.72
• LOG S: -1.81
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 4