5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 689726
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C17H21N3OS/c18-16-9-6-13(12-19-16)17(21)20-10-2-1-4-14(20)7-8-15-5-3-11-22-15/h3,5-6,9,11-12,14H,1-2,4,7-8,10H2,(H2,18,19)
• InChIKey: BUKAEEYHAXVRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: 5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: 5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9154155
• LogD (pH = 7.4): 3.0968814
• Log P: 3.099815
• Molar Refractivity: 90.6115 cm^3
• Polarizability: 33.812572 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -3.95
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4