N-[(3R,4R)-3-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 857686
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: n1c(sc2c1CCCC2)CN1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H23N5O2S/c24-15-10-23(11-17-21-13-3-1-2-4-16(13)26-17)8-5-12(15)22-18(25)14-9-19-6-7-20-14/h6-7,9,12,15,24H,1-5,8,10-11H2,(H,22,25)/t12-,15-/m1/s1
• InChIKey: YSFIVPFGAFFMEW-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504027
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0174055
• LogD (pH = 7.4): 0.16274641
• Log P: 0.24962103
• Molar Refractivity: 98.04 cm^3
• Polarizability: 37.746826 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: 1.43
• LOG S: -3.14
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4