N-[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 415261
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H19N5O2S/c24-17-11-23(10-12-3-4-14-16(8-12)22-26-21-14)7-5-15(17)20-18(25)13-2-1-6-19-9-13/h1-4,6,8-9,15,17,24H,5,7,10-11H2,(H,20,25)/t15-,17-/m1/s1
• InChIKey: WODWAIXLZFHSOS-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-hydroxypiperidin-4-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735835
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5891553
• LogD (pH = 7.4): 0.8532662
• Log P: 1.0345033
• Molar Refractivity: 99.5194 cm^3
• Polarizability: 38.79364 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: 0.39
• LOG S: -2.23
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4