N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

• ChemBase ID: 319203
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C1(C(=O)NCCC2N(CCC2)C)(Oc2cc3c(nccc3)cc2)CCNCC1
• Canonical SMILES: CN1CCCC1CCNC(=O)C1(CCNCC1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H30N4O2/c1-26-15-3-5-18(26)8-12-25-21(27)22(9-13-23-14-10-22)28-19-6-7-20-17(16-19)4-2-11-24-20/h2,4,6-7,11,16,18,23H,3,5,8-10,12-15H2,1H3,(H,25,27)
• InChIKey: KYUZXCJWGZVTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• Synonyms: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.231323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.294364
• LogD (pH = 7.4): -2.8350596
• Log P: 1.2840201
• Molar Refractivity: 109.5379 cm^3
• Polarizability: 44.377243 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -3.68
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6