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

• ChemBase ID: 340062
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H19N5O2S/c24-17-11-23(10-12-4-5-13-16(9-12)22-26-21-13)8-6-14(17)20-18(25)15-3-1-2-7-19-15/h1-5,7,9,14,17,24H,6,8,10-11H2,(H,20,25)/t14-,17-/m1/s1
• InChIKey: JCELUBVPGSPGAV-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077717
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.18115939
• LogD (pH = 7.4): 1.2453195
• Log P: 1.4203537
• Molar Refractivity: 99.1474 cm^3
• Polarizability: 38.798515 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: 0.17
• LOG S: -3.35
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4