1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase ID: 679334
• Molecular Formular: C28H40N4O
• Molecular Mass: 448.6434
• Monoisotopic Mass: 448.32021192
• SMILES: C(=O)(NC(Cc1nc(ccc1)C)C)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)Cc1cccc(n1)C
• InChI: InChI=1S/C28H40N4O/c1-21-7-4-5-9-25(21)20-31-15-13-27(14-16-31)32-17-11-24(12-18-32)28(33)30-23(3)19-26-10-6-8-22(2)29-26/h4-10,23-24,27H,11-20H2,1-3H3,(H,30,33)
• InChIKey: MYHGSANMERAZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxamide
• Synonyms: 1'-(2-methylbenzyl)-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.677495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1821833
• LogD (pH = 7.4): 0.4863431
• Log P: 3.3179448
• Molar Refractivity: 135.837 cm^3
• Polarizability: 53.00972 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -4.29
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7