N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 416354
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc3c(OCCO3)cc2)CC1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H22N4O4/c24-16-12-23(11-13-1-2-17-18(9-13)27-8-7-26-17)6-3-14(16)22-19(25)15-10-20-4-5-21-15/h1-2,4-5,9-10,14,16,24H,3,6-8,11-12H2,(H,22,25)/t14-,16-/m1/s1
• InChIKey: BUKDSWSNIVKPQI-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504054
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2822123
• LogD (pH = 7.4): -0.7083167
• Log P: -0.42781526
• Molar Refractivity: 97.4655 cm^3
• Polarizability: 37.78772 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.3
• LOG S: -2.95
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 4