N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase ID: 840776
• Molecular Formular: C27H33N3O2S
• Molecular Mass: 463.63482
• Monoisotopic Mass: 463.22934831
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(NCc2sccc2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1cccs1
• InChI: InChI=1S/C27H33N3O2S/c1-32-26-7-3-2-5-22(26)12-15-28-27(31)19-21-8-10-24(11-9-21)30-16-13-23(14-17-30)29-20-25-6-4-18-33-25/h2-11,18,23,29H,12-17,19-20H2,1H3,(H,28,31)
• InChIKey: BOEHPODEIJSPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[(2-thienylmethyl)amino]-1-piperidinyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.765242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1219033
• LogD (pH = 7.4): 2.3700404
• Log P: 4.272347
• Molar Refractivity: 136.0028 cm^3
• Polarizability: 52.245445 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.9
• LOG S: -6.34
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9