3-(5-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase ID: 484508
• Molecular Formular: C18H26N2OS
• Molecular Mass: 318.47684
• Monoisotopic Mass: 318.17658446
• SMILES: N1(Cc2sc(C#CCO)cc2)C(CN2CCCC2)CCCC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCCCC1CN1CCCC1
• InChI: InChI=1S/C18H26N2OS/c21-13-5-7-17-8-9-18(22-17)15-20-12-2-1-6-16(20)14-19-10-3-4-11-19/h8-9,16,21H,1-4,6,10-15H2
• InChIKey: WBZZKAYIOQLGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7610048
• LogD (pH = 7.4): 0.7767209
• Log P: 3.0010328
• Molar Refractivity: 91.0948 cm^3
• Polarizability: 35.87308 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -3.1
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6