N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-4-(thiophen-2-yl)butanamide

• ChemBase ID: 545575
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: N(C(=O)CCCc1sccc1)(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCCc1cccs1)Cc1cccnc1)CO
• InChI: InChI=1S/C18H24N2O2S/c1-2-16(14-21)20(13-15-6-4-10-19-12-15)18(22)9-3-7-17-8-5-11-23-17/h4-6,8,10-12,16,21H,2-3,7,9,13-14H2,1H3
• InChIKey: QGULUJVQHZKZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-4-(thiophen-2-yl)butanamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7369561
• LogD (pH = 7.4): 2.808209
• Log P: 2.8092184
• Molar Refractivity: 92.9179 cm^3
• Polarizability: 36.07312 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -2.18
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 9