N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(morpholin-4-yl)butanamide

• ChemBase ID: 596699
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CC(N2CCOCC2)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CC(N1CCOCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-16(23-10-12-26-13-11-23)14-18(25)21-15-17-4-3-5-20-19(17)24-8-6-22(2)7-9-24/h3-5,16H,6-15H2,1-2H3,(H,21,25)
• InChIKey: UVWIAKMCMKLKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(morpholin-4-yl)butanamide
• IUPAC Traditional name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(morpholin-4-yl)butanamide
• Synonyms: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-morpholin-4-ylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.594894
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4182794
• LogD (pH = 7.4): -0.09783782
• Log P: 0.5763952
• Molar Refractivity: 104.2322 cm^3
• Polarizability: 39.84569 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.74
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6