N-butyl-N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 339266
• Molecular Formular: C25H41N3O
• Molecular Mass: 399.61254
• Monoisotopic Mass: 399.32496295
• SMILES: C(=O)(N(CCCC)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CCCCN(C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C25H41N3O/c1-3-4-16-26(2)25(29)23-12-20-28(21-13-23)24-14-18-27(19-15-24)17-8-11-22-9-6-5-7-10-22/h5-7,9-10,23-24H,3-4,8,11-21H2,1-2H3
• InChIKey: ZYXIOVWEWBHJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7535625
• LogD (pH = 7.4): 0.797443
• Log P: 3.7120976
• Molar Refractivity: 123.2789 cm^3
• Polarizability: 48.082035 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -3.37
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7