4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 781423
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C1(C(=O)NCCC2N(CCC2)C)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: CN1CCCC1CCNC(=O)C1(CCNCC1)Oc1cccnc1C
• InChI: InChI=1S/C19H30N4O2/c1-15-17(6-3-10-21-15)25-19(8-12-20-13-9-19)18(24)22-11-7-16-5-4-14-23(16)2/h3,6,10,16,20H,4-5,7-9,11-14H2,1-2H3,(H,22,24)
• InChIKey: NKCJXDLGDANKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.128335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.8349624
• LogD (pH = 7.4): -4.0852904
• Log P: 0.040063187
• Molar Refractivity: 98.0512 cm^3
• Polarizability: 38.616833 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: 1.22
• LOG S: -2.77
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6