2-(3-hydroxypropyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 748234
• Molecular Formular: C12H20N4O2S
• Molecular Mass: 284.3778
• Monoisotopic Mass: 284.1306969
• SMILES: C(=O)(Nc1nc(ns1)C)N1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C12H20N4O2S/c1-9-13-11(19-15-9)14-12(18)16-7-3-2-5-10(16)6-4-8-17/h10,17H,2-8H2,1H3,(H,13,14,15,18)
• InChIKey: WAKODLRFPQIRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-(3-hydroxypropyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• Synonyms: 2-(3-hydroxypropyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.228728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6237831
• LogD (pH = 7.4): 1.6231753
• Log P: 1.6237968
• Molar Refractivity: 76.125 cm^3
• Polarizability: 27.913877 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: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -1.85
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4