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

• ChemBase ID: 482411
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: s1c(cc(C#CCO)c1)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O2S/c1-25-20-8-2-5-17(11-20)14-23-9-3-7-19(15-23)22-13-21-12-18(16-26-21)6-4-10-24/h2,5,8,11-12,16,19,22,24H,3,7,9-10,13-15H2,1H3
• InChIKey: TVUHIEQYLWLVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27566203
• LogD (pH = 7.4): 1.5396882
• Log P: 3.201981
• Molar Refractivity: 104.9498 cm^3
• Polarizability: 41.334785 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -3.08
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7