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

• ChemBase ID: 734987
• Molecular Formular: C19H22N2OS
• Molecular Mass: 326.45578
• Monoisotopic Mass: 326.14528433
• SMILES: N(Cc1cscc1)(Cc1cc2c(nc1)cccc2)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1cnc2c(c1)cccc2)CO
• InChI: InChI=1S/C19H22N2OS/c1-2-18(13-22)21(11-15-7-8-23-14-15)12-16-9-17-5-3-4-6-19(17)20-10-16/h3-10,14,18,22H,2,11-13H2,1H3
• InChIKey: VEWBOEWLHCTDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9983895
• LogD (pH = 7.4): 2.7586331
• Log P: 3.8262076
• Molar Refractivity: 95.4755 cm^3
• Polarizability: 38.410988 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: 3.55
• LOG S: -3.6
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7