1-[1-(2-methylbutyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase ID: 314171
• Molecular Formular: C24H39N3O
• Molecular Mass: 385.58596
• Monoisotopic Mass: 385.30931288
• SMILES: N1(C2CCN(CC2)CC(CC)C)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: CCC(CN1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C24H39N3O/c1-3-20(2)19-26-15-12-23(13-16-26)27-17-10-22(11-18-27)24(28)25-14-9-21-7-5-4-6-8-21/h4-8,20,22-23H,3,9-19H2,1-2H3,(H,25,28)
• InChIKey: QCQRJHRHRSFASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 16.009197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3144214
• LogD (pH = 7.4): 0.07779119
• Log P: 3.4088259
• Molar Refractivity: 118.2528 cm^3
• Polarizability: 46.314083 Å^3
• Polar Surface Area: 35.58 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -3.7
• Polar Surface Area: 35.58 Å^2