2-ethyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 502863
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1cc(ncc1)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C19H29N3O/c1-2-17-15-16(8-10-20-17)19(23)22-13-4-3-7-18(22)9-14-21-11-5-6-12-21/h8,10,15,18H,2-7,9,11-14H2,1H3
• InChIKey: VLNJDYJZIGNBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 2-ethyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• Synonyms: 2-ethyl-4-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0755118
• LogD (pH = 7.4): 0.31975484
• Log P: 2.2800066
• Molar Refractivity: 94.229 cm^3
• Polarizability: 36.196404 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -3.17
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5