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

• ChemBase ID: 570795
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c3c(ncc2)cccc3)CC1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c26-19-13-25(12-14-5-7-22-16-4-2-1-3-15(14)16)10-6-17(19)24-20(27)18-11-21-8-9-23-18/h1-5,7-9,11,17,19,26H,6,10,12-13H2,(H,24,27)/t17-,19-/m1/s1
• InChIKey: XSUUVMDPRXMRMH-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504057
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4771454
• LogD (pH = 7.4): -0.7029587
• Log P: 0.21670687
• Molar Refractivity: 100.4294 cm^3
• Polarizability: 40.04623 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.1
• LOG S: -3.07
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4