N-(2-methylbutyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 730097
• Molecular Formular: C25H41N3O
• Molecular Mass: 399.61254
• Monoisotopic Mass: 399.32496295
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCC(CC)C)CC1
• Canonical SMILES: CCC(CNC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C25H41N3O/c1-3-21(2)20-26-25(29)23-11-18-28(19-12-23)24-13-16-27(17-14-24)15-7-10-22-8-5-4-6-9-22/h4-6,8-9,21,23-24H,3,7,10-20H2,1-2H3,(H,26,29)
• InChIKey: OOGSRDRSXCMINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.150103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6372856
• LogD (pH = 7.4): 0.88029665
• Log P: 3.8533945
• Molar Refractivity: 122.8538 cm^3
• Polarizability: 48.082035 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -3.97
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8