N-[3-(pyridin-3-yl)propyl]-2-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase ID: 557408
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c1(C(=O)NCCCc2cnccc2)c(NCc2sccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1cccs1)NCCCc1cccnc1
• InChI: InChI=1S/C20H21N3OS/c24-20(22-12-4-7-16-6-3-11-21-14-16)18-9-1-2-10-19(18)23-15-17-8-5-13-25-17/h1-3,5-6,8-11,13-14,23H,4,7,12,15H2,(H,22,24)
• InChIKey: RXMDNSCKWZPACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-3-yl)propyl]-2-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[3-(pyridin-3-yl)propyl]-2-[(thiophen-2-ylmethyl)amino]benzamide
• Synonyms: N-(3-pyridin-3-ylpropyl)-2-[(2-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.353571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9552062
• LogD (pH = 7.4): 4.0463934
• Log P: 4.047725
• Molar Refractivity: 103.5411 cm^3
• Polarizability: 38.602856 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.18
• LOG S: -3.18
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 8