N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 322854
• Molecular Formular: C25H39N3O2
• Molecular Mass: 413.59606
• Monoisotopic Mass: 413.3042275
• SMILES: N1(Cc2c(OCC=C)cccc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C25H39N3O2/c1-4-18-30-24-10-6-5-9-22(24)20-28-15-7-8-21(19-28)11-12-25(29)27(3)23-13-16-26(2)17-14-23/h4-6,9-10,21,23H,1,7-8,11-20H2,2-3H3
• InChIKey: HERWYPDHMSMIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: 3-{1-[2-(allyloxy)benzyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8967335
• LogD (pH = 7.4): 0.5857953
• Log P: 2.9396713
• Molar Refractivity: 124.7743 cm^3
• Polarizability: 48.571262 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -2.4
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9