3-(5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 454381
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: c1(scc(C#CCO)c1)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H22N2O2S/c22-9-3-5-16-11-19(24-15-16)14-21(13-18-7-4-10-23-18)12-17-6-1-2-8-20-17/h1-2,6,8,11,15,18,22H,4,7,9-10,12-14H2
• InChIKey: TYRKWRJEKFVJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1150707
• LogD (pH = 7.4): 2.418332
• Log P: 2.5408797
• Molar Refractivity: 94.1266 cm^3
• Polarizability: 37.085197 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -0.53
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 8