1-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 368834
• Molecular Formular: C24H33N5O
• Molecular Mass: 407.55172
• Monoisotopic Mass: 407.2685107
• SMILES: c1(N2CCC(N3CC(C(=O)NCCc4ccccc4)CCC3)CC2)cc(ncn1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)C)NCCc1ccccc1
• InChI: InChI=1S/C24H33N5O/c1-19-16-23(27-18-26-19)28-14-10-22(11-15-28)29-13-5-8-21(17-29)24(30)25-12-9-20-6-3-2-4-7-20/h2-4,6-7,16,18,21-22H,5,8-15,17H2,1H3,(H,25,30)
• InChIKey: LGEJYMQKXMLQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: 1'-(6-methylpyrimidin-4-yl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.747276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3438348
• LogD (pH = 7.4): 0.42445293
• Log P: 2.569299
• Molar Refractivity: 121.8214 cm^3
• Polarizability: 46.252506 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -4.32
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6