3-(4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol

• ChemBase ID: 759589
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: N1(CC(CC1)CN)Cc1ccc(C#CCO)cc1
• Canonical SMILES: NCC1CCN(C1)Cc1ccc(cc1)C#CCO
• InChI: InChI=1S/C15H20N2O/c16-10-15-7-8-17(12-15)11-14-5-3-13(4-6-14)2-1-9-18/h3-6,15,18H,7-12,16H2
• InChIKey: YTPOCVBRWFXPBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol
• Synonyms: 3-(4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1180525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.9016957
• LogD (pH = 7.4): -2.7236078
• Log P: 0.8899034
• Molar Refractivity: 72.5485 cm^3
• Polarizability: 28.751818 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.31
• LOG S: -1.09
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 5