N-(2,2-dimethylpropyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 756016
• Molecular Formular: C24H39N3O
• Molecular Mass: 385.58596
• Monoisotopic Mass: 385.30931288
• SMILES: N1(CC(C(=O)NCC(C)(C)C)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCC(C)(C)C
• InChI: InChI=1S/C24H39N3O/c1-24(2,3)19-25-23(28)21-10-7-14-27(18-21)22-12-16-26(17-13-22)15-11-20-8-5-4-6-9-20/h4-6,8-9,21-22H,7,10-19H2,1-3H3,(H,25,28)
• InChIKey: ROSKDYLSIRIBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.14965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9205712
• LogD (pH = 7.4): 0.44484517
• Log P: 3.4981656
• Molar Refractivity: 117.8959 cm^3
• Polarizability: 46.23561 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -5.34
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7