2-[(pyridin-2-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol

• ChemBase ID: 518008
• Molecular Formular: C15H20N2OS
• Molecular Mass: 276.3971
• Monoisotopic Mass: 276.12963427
• SMILES: N(Cc1cscc1)(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccn1)Cc1cscc1)CO
• InChI: InChI=1S/C15H20N2OS/c1-2-15(11-18)17(9-13-6-8-19-12-13)10-14-5-3-4-7-16-14/h3-8,12,15,18H,2,9-11H2,1H3
• InChIKey: LQDQRWHDWHUQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-2-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• IUPAC Traditional name: 2-[(pyridin-2-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• Synonyms: 2-[(pyridin-2-ylmethyl)(3-thienylmethyl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6805786
• LogD (pH = 7.4): 2.2528808
• Log P: 2.5323524
• Molar Refractivity: 78.8751 cm^3
• Polarizability: 30.861118 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -0.76
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7