3-(pyridin-4-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 819233
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: N1(Cc2sccc2)CCC(NC(=O)CCc2ccncc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1cccs1)CCc1ccncc1
• InChI: InChI=1S/C18H23N3OS/c22-18(4-3-15-5-9-19-10-6-15)20-16-7-11-21(12-8-16)14-17-2-1-13-23-17/h1-2,5-6,9-10,13,16H,3-4,7-8,11-12,14H2,(H,20,22)
• InChIKey: HTBOPZCWHNSIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: 3-(pyridin-4-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: 3-pyridin-4-yl-N-[1-(2-thienylmethyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.453546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0762564
• LogD (pH = 7.4): 0.7891616
• Log P: 1.9187844
• Molar Refractivity: 93.4822 cm^3
• Polarizability: 36.249977 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -1.4
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6