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

• ChemBase ID: 452446
• Molecular Formular: C20H23FN2OS
• Molecular Mass: 358.4728232
• Monoisotopic Mass: 358.15151259
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2scc(C#CCO)c2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2OS/c21-20-8-2-1-6-17(20)13-23-9-3-7-18(14-23)22-12-19-11-16(15-25-19)5-4-10-24/h1-2,6,8,11,15,18,22,24H,3,7,9-10,12-14H2
• InChIKey: ZNSGUEHLTQHBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-3-yl}prop-2-yn-1-ol
• IUPAC Traditional name: 3-{5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-3-yl}prop-2-yn-1-ol
• Synonyms: 3-[5-({[1-(2-fluorobenzyl)-3-piperidinyl]amino}methyl)-3-thienyl]-2-propyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25477114
• LogD (pH = 7.4): 1.8583986
• Log P: 3.5023544
• Molar Refractivity: 98.703 cm^3
• Polarizability: 38.469566 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -3.38
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7