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

• ChemBase ID: 408929
• Molecular Formular: C24H39N3O
• Molecular Mass: 385.58596
• Monoisotopic Mass: 385.30931288
• SMILES: C(=O)(NC(CC)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CCC(NC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C24H39N3O/c1-3-20(2)25-24(28)22-11-18-27(19-12-22)23-13-16-26(17-14-23)15-7-10-21-8-5-4-6-9-21/h4-6,8-9,20,22-23H,3,7,10-19H2,1-2H3,(H,25,28)
• InChIKey: VVINXJAGIIWNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.018793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.030252
• LogD (pH = 7.4): 0.48733026
• Log P: 3.460428
• Molar Refractivity: 118.2 cm^3
• Polarizability: 46.236397 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: 2.45
• LOG S: -3.79
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7