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

• ChemBase ID: 317020
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2oc3c(c2)cccc3)CC1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H20N4O3/c24-17-12-23(11-14-9-13-3-1-2-4-18(13)26-14)8-5-15(17)22-19(25)16-10-20-6-7-21-16/h1-4,6-7,9-10,15,17,24H,5,8,11-12H2,(H,22,25)/t15-,17-/m1/s1
• InChIKey: CEGVXEPWCRZQDV-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2653916
• LogD (pH = 7.4): -0.50983924
• Log P: 0.13817674
• Molar Refractivity: 95.2267 cm^3
• Polarizability: 37.811604 Å^3
• Polar Surface Area: 91.49 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: 0.49
• LOG S: -2.19
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4