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

• ChemBase ID: 697358
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: n1c(sc2c1CCCC2)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H24N4O2S/c24-16-11-23(12-18-21-14-5-1-2-7-17(14)26-18)10-8-13(16)22-19(25)15-6-3-4-9-20-15/h3-4,6,9,13,16,24H,1-2,5,7-8,10-12H2,(H,22,25)/t13-,16-/m1/s1
• InChIKey: RYTXHKCUDAGCLW-CZUORRHYSA-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]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17252268
• LogD (pH = 7.4): 1.3749331
• Log P: 1.4672935
• Molar Refractivity: 100.1969 cm^3
• Polarizability: 38.6083 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -3.45
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4