3-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 736469
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: c1(scc(C#CCO)c1)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1scc(c1)C#CCO
• InChI: InChI=1S/C13H18N2O2S/c14-7-12-8-15(3-5-17-12)9-13-6-11(10-18-13)2-1-4-16/h6,10,12,16H,3-5,7-9,14H2
• InChIKey: KIYHADUXHOPGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}-3-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9128714
• LogD (pH = 7.4): -1.440053
• Log P: 0.578301
• Molar Refractivity: 70.6329 cm^3
• Polarizability: 28.088562 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -0.2
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 5