N-[2-(dimethylamino)ethyl]-3-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 781055
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: C(=O)(N(Cc1cscc1)CCN(C)C)CCc1cnccc1
• Canonical SMILES: CN(CCN(C(=O)CCc1cccnc1)Cc1cscc1)C
• InChI: InChI=1S/C17H23N3OS/c1-19(2)9-10-20(13-16-7-11-22-14-16)17(21)6-5-15-4-3-8-18-12-15/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3
• InChIKey: IYEAIFLTABEGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-pyridin-3-yl-N-(3-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9443104
• LogD (pH = 7.4): 0.9016703
• Log P: 2.0018594
• Molar Refractivity: 91.1628 cm^3
• Polarizability: 35.134277 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -1.86
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8