(2S)-2-({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amino)propanamide

• ChemBase ID: 550810
• Molecular Formular: C14H23N3OS
• Molecular Mass: 281.41692
• Monoisotopic Mass: 281.15618337
• SMILES: c1(cc(sc1)CN[C@H](C(=O)N)C)CN1CCCCC1
• Canonical SMILES: NC(=O)[C@@H](NCc1scc(c1)CN1CCCCC1)C
• InChI: InChI=1S/C14H23N3OS/c1-11(14(15)18)16-8-13-7-12(10-19-13)9-17-5-3-2-4-6-17/h7,10-11,16H,2-6,8-9H2,1H3,(H2,15,18)/t11-/m0/s1
• InChIKey: JWNXXJFDGZWYJA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amino)propanamide
• IUPAC Traditional name: (2S)-2-({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amino)propanamide
• Synonyms: N~2~-{[4-(1-piperidinylmethyl)-2-thienyl]methyl}-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.692248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3444872
• LogD (pH = 7.4): -0.11099717
• Log P: 1.4760438
• Molar Refractivity: 79.2813 cm^3
• Polarizability: 30.922073 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.33
• LOG S: -2.39
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6