N-[4-(4-{[(1-ethylpiperidin-3-yl)methyl](methyl)amino}piperidin-1-yl)phenyl]-4-methoxybenzamide

• ChemBase ID: 596293
• Molecular Formular: C28H40N4O2
• Molecular Mass: 464.6428
• Monoisotopic Mass: 464.31512654
• SMILES: C(=O)(Nc1ccc(N2CCC(N(CC3CN(CCC3)CC)C)CC2)cc1)c1ccc(cc1)OC
• Canonical SMILES: CCN1CCCC(C1)CN(C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C28H40N4O2/c1-4-31-17-5-6-22(21-31)20-30(2)25-15-18-32(19-16-25)26-11-9-24(10-12-26)29-28(33)23-7-13-27(34-3)14-8-23/h7-14,22,25H,4-6,15-21H2,1-3H3,(H,29,33)
• InChIKey: ULXRAQFOZAVJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(1-ethylpiperidin-3-yl)methyl](methyl)amino}piperidin-1-yl)phenyl]-4-methoxybenzamide
• IUPAC Traditional name: N-[4-(4-{[(1-ethylpiperidin-3-yl)methyl](methyl)amino}piperidin-1-yl)phenyl]-4-methoxybenzamide
• Synonyms: N-(4-{4-[[(1-ethyl-3-piperidinyl)methyl](methyl)amino]-1-piperidinyl}phenyl)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8935938
• LogD (pH = 7.4): 0.31673235
• Log P: 3.9280808
• Molar Refractivity: 142.8533 cm^3
• Polarizability: 53.98591 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.8
• LOG S: -4.58
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6