N-methyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 618317
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H23N3OS/c1-19-17-13-14(9-10-20-17)18(22)21-11-3-2-5-15(21)7-8-16-6-4-12-23-16/h4,6,9-10,12-13,15H,2-3,5,7-8,11H2,1H3,(H,19,20)
• InChIKey: KZYKZAAJKOVGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: N-methyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: N-methyl-4-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3135176
• LogD (pH = 7.4): 3.4002836
• Log P: 3.401519
• Molar Refractivity: 96.1049 cm^3
• Polarizability: 35.651672 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.06
• LOG S: -4.22
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5