N-(3-methylphenyl)-3-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-4-yl}propanamide

• ChemBase ID: 456141
• Molecular Formular: C28H39N3O
• Molecular Mass: 433.62876
• Monoisotopic Mass: 433.30931288
• SMILES: N1(C2CCN(CC2)CCc2ccccc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C28H39N3O/c1-23-6-5-9-26(22-23)29-28(32)11-10-25-13-20-31(21-14-25)27-15-18-30(19-16-27)17-12-24-7-3-2-4-8-24/h2-9,22,25,27H,10-21H2,1H3,(H,29,32)
• InChIKey: RAEAJRHNVOFAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methylphenyl)-3-[1'-(2-phenylethyl)-1,4'-bipiperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5468761
• LogD (pH = 7.4): 1.6999885
• Log P: 4.884114
• Molar Refractivity: 135.6833 cm^3
• Polarizability: 52.08044 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.59
• LOG S: -5.75
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8