2-({[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 602111
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C(=O)(c1n(ccc1)C)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H21N3O2/c1-19-10-5-8-16(19)17(21)20-11-4-7-15(12-20)22-13-14-6-2-3-9-18-14/h2-3,5-6,8-10,15H,4,7,11-13H2,1H3
• InChIKey: WEYQDXJHQXUBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 2-({[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 2-[({1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4935217
• LogD (pH = 7.4): 1.5015577
• Log P: 1.5016612
• Molar Refractivity: 84.651 cm^3
• Polarizability: 32.340252 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.27
• LOG S: -1.16
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4