N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-4-methylpiperidine-4-carboxamide

• ChemBase ID: 517926
• Molecular Formular: C15H24N2O2S
• Molecular Mass: 296.42826
• Monoisotopic Mass: 296.15584902
• SMILES: C(=O)(C1(CCNCC1)C)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)C1(C)CCNCC1
• InChI: InChI=1S/C15H24N2O2S/c1-15(4-6-16-7-5-15)14(19)17-10-12(11-18)9-13-3-2-8-20-13/h2-3,8,12,16,18H,4-7,9-11H2,1H3,(H,17,19)
• InChIKey: BBGZQYHVODLKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-4-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-4-methylpiperidine-4-carboxamide
• Synonyms: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-4-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.259897
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.031503
• LogD (pH = 7.4): -1.4269106
• Log P: 1.1934152
• Molar Refractivity: 81.6092 cm^3
• Polarizability: 31.869408 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.15
• LOG S: -2.34
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6