(1s,4s)-N-butyl-4-hydroxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide

• ChemBase ID: 407763
• Molecular Formular: C17H27NO2S
• Molecular Mass: 309.46678
• Monoisotopic Mass: 309.17625011
• SMILES: c1(CN(C(=O)[C@@H]2CC[C@@H](CC2)O)CCCC)c(ccs1)C
• Canonical SMILES: CCCCN(C(=O)[C@@H]1CC[C@@H](CC1)O)Cc1sccc1C
• InChI: InChI=1S/C17H27NO2S/c1-3-4-10-18(12-16-13(2)9-11-21-16)17(20)14-5-7-15(19)8-6-14/h9,11,14-15,19H,3-8,10,12H2,1-2H3/t14-,15+
• InChIKey: AGMGIQZQALWTMG-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-N-butyl-4-hydroxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1s,4s)-N-butyl-4-hydroxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
• Synonyms: cis-N-butyl-4-hydroxy-N-[(3-methyl-2-thienyl)methyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6185212
• LogD (pH = 7.4): 3.6185224
• Log P: 3.6185224
• Molar Refractivity: 87.5483 cm^3
• Polarizability: 33.934734 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.59
• LOG S: -3.67
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6