1-(1-benzylpiperidin-4-yl)-N-methyl-N-(3-methylbutyl)piperidine-3-carboxamide

• ChemBase ID: 331211
• Molecular Formular: C24H39N3O
• Molecular Mass: 385.58596
• Monoisotopic Mass: 385.30931288
• SMILES: C1(C(=O)N(CCC(C)C)C)CN(C2CCN(CC2)Cc2ccccc2)CCC1
• Canonical SMILES: CC(CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C24H39N3O/c1-20(2)11-15-25(3)24(28)22-10-7-14-27(19-22)23-12-16-26(17-13-23)18-21-8-5-4-6-9-21/h4-6,8-9,20,22-23H,7,10-19H2,1-3H3
• InChIKey: RNMOQYZSPXKIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-N-methyl-N-(3-methylbutyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-N-methyl-N-(3-methylbutyl)piperidine-3-carboxamide
• Synonyms: 1'-benzyl-N-methyl-N-(3-methylbutyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7763454
• LogD (pH = 7.4): 0.4727808
• Log P: 3.4217944
• Molar Refractivity: 118.3175 cm^3
• Polarizability: 46.31203 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.11
• LOG S: -2.67
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6