1-{4-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 483566
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: c1(scc(c1)CNC1CN(Cc2cc(OC)ccc2)CCC1)C(=O)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H26N2O2S/c1-15(23)20-10-17(14-25-20)11-21-18-6-4-8-22(13-18)12-16-5-3-7-19(9-16)24-2/h3,5,7,9-10,14,18,21H,4,6,8,11-13H2,1-2H3
• InChIKey: GPVVFRWZQSOUCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-2-yl}ethanone
• Synonyms: 1-[4-({[1-(3-methoxybenzyl)-3-piperidinyl]amino}methyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08915473
• LogD (pH = 7.4): 1.6305186
• Log P: 3.0531344
• Molar Refractivity: 102.9048 cm^3
• Polarizability: 40.05055 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -2.6
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6