3-(1-methylpiperidin-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide

• ChemBase ID: 324587
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: N1(CC(CCC(=O)NCCNc2cnccc2)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCNc1cccnc1
• InChI: InChI=1S/C16H26N4O/c1-20-11-3-4-14(13-20)6-7-16(21)19-10-9-18-15-5-2-8-17-12-15/h2,5,8,12,14,18H,3-4,6-7,9-11,13H2,1H3,(H,19,21)
• InChIKey: VXEBXCWOTRYIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]propanamide
• Synonyms: 3-(1-methyl-3-piperidinyl)-N-[2-(3-pyridinylamino)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.876512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0722063
• LogD (pH = 7.4): -1.2520351
• Log P: 0.447964
• Molar Refractivity: 86.3139 cm^3
• Polarizability: 32.832504 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.41
• LOG S: -2.28
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7